----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:29:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.974013265000000 -3.898232324999999 0.000000000000000 b 4.974013265000000 3.898232324999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.993682409999999 Atomic positions (fractional): *1 K 0.97174493866990 0.68418953114186 0.25000000000000 39.098 2 K 0.02825506133010 0.31581046885814 0.75000000000000 39.098 3 K 0.31581046885814 0.02825506133010 0.25000000000000 39.098 4 K 0.68418953114186 0.97174493866990 0.75000000000000 39.098 *5 As 0.24046332177680 0.75953667822320 0.75000000000000 74.922 6 As 0.75953667822320 0.24046332177680 0.25000000000000 74.922 *7 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.948026530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.796464649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.993682409999999 Atomic positions (fractional): *1 K 0.82796723490588 0.85622229623598 0.25000000000000 39.098 > 1 2 K 0.17203276509412 0.14377770376402 0.75000000000000 39.098 > 2 3 K 0.17203276509412 0.85622229623598 0.25000000000000 39.098 > 3 4 K 0.82796723490588 0.14377770376402 0.75000000000000 39.098 > 4 5 K 0.32796723490588 0.35622229623598 0.25000000000000 39.098 > 1 6 K 0.67203276509412 0.64377770376402 0.75000000000000 39.098 > 2 7 K 0.67203276509412 0.35622229623598 0.25000000000000 39.098 > 3 8 K 0.32796723490588 0.64377770376402 0.75000000000000 39.098 > 4 *9 As 0.50000000000000 0.25953667822320 0.75000000000000 74.922 > 5 10 As 0.50000000000000 0.74046332177680 0.25000000000000 74.922 > 6 11 As 0.00000000000000 0.75953667822320 0.75000000000000 74.922 > 5 12 As 0.00000000000000 0.24046332177680 0.25000000000000 74.922 > 6 *13 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 7 14 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 8 15 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 7 16 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.896053060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.592929299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.987364819999998 Atomic positions (fractional): *1 K 0.41398361745294 0.42811114811799 0.12500000000000 39.098 > 1 2 K 0.91398361745294 0.42811114811799 0.12500000000000 39.098 > 1 3 K 0.41398361745294 0.92811114811799 0.12500000000000 39.098 > 1 4 K 0.91398361745294 0.92811114811799 0.12500000000000 39.098 > 1 5 K 0.41398361745294 0.42811114811799 0.62500000000000 39.098 > 1 6 K 0.91398361745294 0.42811114811799 0.62500000000000 39.098 > 1 7 K 0.41398361745294 0.92811114811799 0.62500000000000 39.098 > 1 8 K 0.91398361745294 0.92811114811799 0.62500000000000 39.098 > 1 9 K 0.08601638254706 0.07188885188201 0.37500000000000 39.098 > 2 10 K 0.58601638254706 0.07188885188201 0.37500000000000 39.098 > 2 11 K 0.08601638254706 0.57188885188201 0.37500000000000 39.098 > 2 12 K 0.58601638254706 0.57188885188201 0.37500000000000 39.098 > 2 13 K 0.08601638254706 0.07188885188201 0.87500000000000 39.098 > 2 14 K 0.58601638254706 0.07188885188201 0.87500000000000 39.098 > 2 15 K 0.08601638254706 0.57188885188201 0.87500000000000 39.098 > 2 16 K 0.58601638254706 0.57188885188201 0.87500000000000 39.098 > 2 17 K 0.08601638254706 0.42811114811799 0.12500000000000 39.098 > 3 18 K 0.58601638254706 0.42811114811799 0.12500000000000 39.098 > 3 19 K 0.08601638254706 0.92811114811799 0.12500000000000 39.098 > 3 20 K 0.58601638254706 0.92811114811799 0.12500000000000 39.098 > 3 21 K 0.08601638254706 0.42811114811799 0.62500000000000 39.098 > 3 22 K 0.58601638254706 0.42811114811799 0.62500000000000 39.098 > 3 23 K 0.08601638254706 0.92811114811799 0.62500000000000 39.098 > 3 24 K 0.58601638254706 0.92811114811799 0.62500000000000 39.098 > 3 25 K 0.41398361745294 0.07188885188201 0.37500000000000 39.098 > 4 26 K 0.91398361745294 0.07188885188201 0.37500000000000 39.098 > 4 27 K 0.41398361745294 0.57188885188201 0.37500000000000 39.098 > 4 28 K 0.91398361745294 0.57188885188201 0.37500000000000 39.098 > 4 29 K 0.41398361745294 0.07188885188201 0.87500000000000 39.098 > 4 30 K 0.91398361745294 0.07188885188201 0.87500000000000 39.098 > 4 31 K 0.41398361745294 0.57188885188201 0.87500000000000 39.098 > 4 32 K 0.91398361745294 0.57188885188201 0.87500000000000 39.098 > 4 33 K 0.16398361745294 0.17811114811799 0.12500000000000 39.098 > 1 34 K 0.66398361745294 0.17811114811799 0.12500000000000 39.098 > 1 35 K 0.16398361745294 0.67811114811799 0.12500000000000 39.098 > 1 36 K 0.66398361745294 0.67811114811799 0.12500000000000 39.098 > 1 37 K 0.16398361745294 0.17811114811799 0.62500000000000 39.098 > 1 38 K 0.66398361745294 0.17811114811799 0.62500000000000 39.098 > 1 39 K 0.16398361745294 0.67811114811799 0.62500000000000 39.098 > 1 40 K 0.66398361745294 0.67811114811799 0.62500000000000 39.098 > 1 41 K 0.33601638254706 0.32188885188201 0.37500000000000 39.098 > 2 42 K 0.83601638254706 0.32188885188201 0.37500000000000 39.098 > 2 43 K 0.33601638254706 0.82188885188201 0.37500000000000 39.098 > 2 44 K 0.83601638254706 0.82188885188201 0.37500000000000 39.098 > 2 45 K 0.33601638254706 0.32188885188201 0.87500000000000 39.098 > 2 46 K 0.83601638254706 0.32188885188201 0.87500000000000 39.098 > 2 47 K 0.33601638254706 0.82188885188201 0.87500000000000 39.098 > 2 48 K 0.83601638254706 0.82188885188201 0.87500000000000 39.098 > 2 49 K 0.33601638254706 0.17811114811799 0.12500000000000 39.098 > 3 50 K 0.83601638254706 0.17811114811799 0.12500000000000 39.098 > 3 51 K 0.33601638254706 0.67811114811799 0.12500000000000 39.098 > 3 52 K 0.83601638254706 0.67811114811799 0.12500000000000 39.098 > 3 53 K 0.33601638254706 0.17811114811799 0.62500000000000 39.098 > 3 54 K 0.83601638254706 0.17811114811799 0.62500000000000 39.098 > 3 55 K 0.33601638254706 0.67811114811799 0.62500000000000 39.098 > 3 56 K 0.83601638254706 0.67811114811799 0.62500000000000 39.098 > 3 57 K 0.16398361745294 0.32188885188201 0.37500000000000 39.098 > 4 58 K 0.66398361745294 0.32188885188201 0.37500000000000 39.098 > 4 59 K 0.16398361745294 0.82188885188201 0.37500000000000 39.098 > 4 60 K 0.66398361745294 0.82188885188201 0.37500000000000 39.098 > 4 61 K 0.16398361745294 0.32188885188201 0.87500000000000 39.098 > 4 62 K 0.66398361745294 0.32188885188201 0.87500000000000 39.098 > 4 63 K 0.16398361745294 0.82188885188201 0.87500000000000 39.098 > 4 64 K 0.66398361745294 0.82188885188201 0.87500000000000 39.098 > 4 *65 As 0.25000000000000 0.12976833911160 0.37500000000000 74.922 > 5 66 As 0.75000000000000 0.12976833911160 0.37500000000000 74.922 > 5 67 As 0.25000000000000 0.62976833911160 0.37500000000000 74.922 > 5 68 As 0.75000000000000 0.62976833911160 0.37500000000000 74.922 > 5 69 As 0.25000000000000 0.12976833911160 0.87500000000000 74.922 > 5 70 As 0.75000000000000 0.12976833911160 0.87500000000000 74.922 > 5 71 As 0.25000000000000 0.62976833911160 0.87500000000000 74.922 > 5 72 As 0.75000000000000 0.62976833911160 0.87500000000000 74.922 > 5 73 As 0.25000000000000 0.37023166088840 0.12500000000000 74.922 > 6 74 As 0.75000000000000 0.37023166088840 0.12500000000000 74.922 > 6 75 As 0.25000000000000 0.87023166088840 0.12500000000000 74.922 > 6 76 As 0.75000000000000 0.87023166088840 0.12500000000000 74.922 > 6 77 As 0.25000000000000 0.37023166088840 0.62500000000000 74.922 > 6 78 As 0.75000000000000 0.37023166088840 0.62500000000000 74.922 > 6 79 As 0.25000000000000 0.87023166088840 0.62500000000000 74.922 > 6 80 As 0.75000000000000 0.87023166088840 0.62500000000000 74.922 > 6 81 As 0.00000000000000 0.37976833911160 0.37500000000000 74.922 > 5 82 As 0.50000000000000 0.37976833911160 0.37500000000000 74.922 > 5 83 As 0.00000000000000 0.87976833911160 0.37500000000000 74.922 > 5 84 As 0.50000000000000 0.87976833911160 0.37500000000000 74.922 > 5 85 As 0.00000000000000 0.37976833911160 0.87500000000000 74.922 > 5 86 As 0.50000000000000 0.37976833911160 0.87500000000000 74.922 > 5 87 As 0.00000000000000 0.87976833911160 0.87500000000000 74.922 > 5 88 As 0.50000000000000 0.87976833911160 0.87500000000000 74.922 > 5 89 As 0.00000000000000 0.12023166088840 0.12500000000000 74.922 > 6 90 As 0.50000000000000 0.12023166088840 0.12500000000000 74.922 > 6 91 As 0.00000000000000 0.62023166088840 0.12500000000000 74.922 > 6 92 As 0.50000000000000 0.62023166088840 0.12500000000000 74.922 > 6 93 As 0.00000000000000 0.12023166088840 0.62500000000000 74.922 > 6 94 As 0.50000000000000 0.12023166088840 0.62500000000000 74.922 > 6 95 As 0.00000000000000 0.62023166088840 0.62500000000000 74.922 > 6 96 As 0.50000000000000 0.62023166088840 0.62500000000000 74.922 > 6 *97 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 7 98 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 7 99 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 7 100 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 7 101 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 7 102 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 7 103 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 7 104 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 7 105 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 8 106 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 8 107 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 8 108 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 8 109 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 8 110 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 8 111 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 8 112 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 8 113 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 7 114 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 7 115 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 7 116 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 7 117 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 7 118 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 7 119 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 7 120 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 7 121 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 8 122 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 8 123 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 8 124 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 8 125 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 8 126 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 8 127 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 8 128 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5342028 0.0000000 0.0000000 0.0000000 7.5517328 0.0000000 0.0000000 0.0000000 10.9074078 -------------------------- Born effective charges -------------------------- 1 K 1.1549885 -0.0781948 0.0000000 -0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 2 K 1.1549885 -0.0781948 0.0000000 -0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 3 K 1.1549885 0.0781948 0.0000000 0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 4 K 1.1549885 0.0781948 0.0000000 0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 5 As -1.5679140 0.0000000 0.0000000 0.0000000 -2.8037319 0.0000000 0.0000000 0.0000000 -2.8108410 6 As -1.5679140 0.0000000 0.0000000 0.0000000 -2.8037319 0.0000000 0.0000000 0.0000000 -2.8108410 7 Ag -0.7420629 0.0000000 0.0000000 0.0000000 0.5236080 0.7120734 0.0000000 1.7551096 0.6098526 8 Ag -0.7420629 0.0000000 0.0000000 0.0000000 0.5236080 -0.7120734 0.0000000 -1.7551096 0.6098526 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.658 Solver_block: 160 / 160 - Time: 0.441 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.113 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zy) 0.00000000 (zy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:29:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.974013265000000 -3.898232324999999 0.000000000000000 b 4.974013265000000 3.898232324999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.993682409999999 Atomic positions (fractional): 1 K 0.97174493866990 0.68418953114186 0.25000000000000 39.098 2 K 0.02825506133010 0.31581046885814 0.75000000000000 39.098 3 K 0.31581046885814 0.02825506133010 0.25000000000000 39.098 4 K 0.68418953114186 0.97174493866990 0.75000000000000 39.098 5 As 0.24046332177680 0.75953667822320 0.75000000000000 74.922 6 As 0.75953667822320 0.24046332177680 0.25000000000000 74.922 7 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.896053060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.592929299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.987364819999998 Atomic positions (fractional): 1 K 0.41398361745294 0.42811114811799 0.12500000000000 39.098 > 1 2 K 0.91398361745294 0.42811114811799 0.12500000000000 39.098 > 1 3 K 0.41398361745294 0.92811114811799 0.12500000000000 39.098 > 1 4 K 0.91398361745294 0.92811114811799 0.12500000000000 39.098 > 1 5 K 0.41398361745294 0.42811114811799 0.62500000000000 39.098 > 1 6 K 0.91398361745294 0.42811114811799 0.62500000000000 39.098 > 1 7 K 0.41398361745294 0.92811114811799 0.62500000000000 39.098 > 1 8 K 0.91398361745294 0.92811114811799 0.62500000000000 39.098 > 1 9 K 0.08601638254706 0.07188885188201 0.37500000000000 39.098 > 9 10 K 0.58601638254706 0.07188885188201 0.37500000000000 39.098 > 9 11 K 0.08601638254706 0.57188885188201 0.37500000000000 39.098 > 9 12 K 0.58601638254706 0.57188885188201 0.37500000000000 39.098 > 9 13 K 0.08601638254706 0.07188885188201 0.87500000000000 39.098 > 9 14 K 0.58601638254706 0.07188885188201 0.87500000000000 39.098 > 9 15 K 0.08601638254706 0.57188885188201 0.87500000000000 39.098 > 9 16 K 0.58601638254706 0.57188885188201 0.87500000000000 39.098 > 9 17 K 0.08601638254706 0.42811114811799 0.12500000000000 39.098 > 17 18 K 0.58601638254706 0.42811114811799 0.12500000000000 39.098 > 17 19 K 0.08601638254706 0.92811114811799 0.12500000000000 39.098 > 17 20 K 0.58601638254706 0.92811114811799 0.12500000000000 39.098 > 17 21 K 0.08601638254706 0.42811114811799 0.62500000000000 39.098 > 17 22 K 0.58601638254706 0.42811114811799 0.62500000000000 39.098 > 17 23 K 0.08601638254706 0.92811114811799 0.62500000000000 39.098 > 17 24 K 0.58601638254706 0.92811114811799 0.62500000000000 39.098 > 17 25 K 0.41398361745294 0.07188885188201 0.37500000000000 39.098 > 25 26 K 0.91398361745294 0.07188885188201 0.37500000000000 39.098 > 25 27 K 0.41398361745294 0.57188885188201 0.37500000000000 39.098 > 25 28 K 0.91398361745294 0.57188885188201 0.37500000000000 39.098 > 25 29 K 0.41398361745294 0.07188885188201 0.87500000000000 39.098 > 25 30 K 0.91398361745294 0.07188885188201 0.87500000000000 39.098 > 25 31 K 0.41398361745294 0.57188885188201 0.87500000000000 39.098 > 25 32 K 0.91398361745294 0.57188885188201 0.87500000000000 39.098 > 25 33 K 0.16398361745294 0.17811114811799 0.12500000000000 39.098 > 1 34 K 0.66398361745294 0.17811114811799 0.12500000000000 39.098 > 1 35 K 0.16398361745294 0.67811114811799 0.12500000000000 39.098 > 1 36 K 0.66398361745294 0.67811114811799 0.12500000000000 39.098 > 1 37 K 0.16398361745294 0.17811114811799 0.62500000000000 39.098 > 1 38 K 0.66398361745294 0.17811114811799 0.62500000000000 39.098 > 1 39 K 0.16398361745294 0.67811114811799 0.62500000000000 39.098 > 1 40 K 0.66398361745294 0.67811114811799 0.62500000000000 39.098 > 1 41 K 0.33601638254706 0.32188885188201 0.37500000000000 39.098 > 9 42 K 0.83601638254706 0.32188885188201 0.37500000000000 39.098 > 9 43 K 0.33601638254706 0.82188885188201 0.37500000000000 39.098 > 9 44 K 0.83601638254706 0.82188885188201 0.37500000000000 39.098 > 9 45 K 0.33601638254706 0.32188885188201 0.87500000000000 39.098 > 9 46 K 0.83601638254706 0.32188885188201 0.87500000000000 39.098 > 9 47 K 0.33601638254706 0.82188885188201 0.87500000000000 39.098 > 9 48 K 0.83601638254706 0.82188885188201 0.87500000000000 39.098 > 9 49 K 0.33601638254706 0.17811114811799 0.12500000000000 39.098 > 17 50 K 0.83601638254706 0.17811114811799 0.12500000000000 39.098 > 17 51 K 0.33601638254706 0.67811114811799 0.12500000000000 39.098 > 17 52 K 0.83601638254706 0.67811114811799 0.12500000000000 39.098 > 17 53 K 0.33601638254706 0.17811114811799 0.62500000000000 39.098 > 17 54 K 0.83601638254706 0.17811114811799 0.62500000000000 39.098 > 17 55 K 0.33601638254706 0.67811114811799 0.62500000000000 39.098 > 17 56 K 0.83601638254706 0.67811114811799 0.62500000000000 39.098 > 17 57 K 0.16398361745294 0.32188885188201 0.37500000000000 39.098 > 25 58 K 0.66398361745294 0.32188885188201 0.37500000000000 39.098 > 25 59 K 0.16398361745294 0.82188885188201 0.37500000000000 39.098 > 25 60 K 0.66398361745294 0.82188885188201 0.37500000000000 39.098 > 25 61 K 0.16398361745294 0.32188885188201 0.87500000000000 39.098 > 25 62 K 0.66398361745294 0.32188885188201 0.87500000000000 39.098 > 25 63 K 0.16398361745294 0.82188885188201 0.87500000000000 39.098 > 25 64 K 0.66398361745294 0.82188885188201 0.87500000000000 39.098 > 25 65 As 0.25000000000000 0.12976833911160 0.37500000000000 74.922 > 65 66 As 0.75000000000000 0.12976833911160 0.37500000000000 74.922 > 65 67 As 0.25000000000000 0.62976833911160 0.37500000000000 74.922 > 65 68 As 0.75000000000000 0.62976833911160 0.37500000000000 74.922 > 65 69 As 0.25000000000000 0.12976833911160 0.87500000000000 74.922 > 65 70 As 0.75000000000000 0.12976833911160 0.87500000000000 74.922 > 65 71 As 0.25000000000000 0.62976833911160 0.87500000000000 74.922 > 65 72 As 0.75000000000000 0.62976833911160 0.87500000000000 74.922 > 65 73 As 0.25000000000000 0.37023166088840 0.12500000000000 74.922 > 73 74 As 0.75000000000000 0.37023166088840 0.12500000000000 74.922 > 73 75 As 0.25000000000000 0.87023166088840 0.12500000000000 74.922 > 73 76 As 0.75000000000000 0.87023166088840 0.12500000000000 74.922 > 73 77 As 0.25000000000000 0.37023166088840 0.62500000000000 74.922 > 73 78 As 0.75000000000000 0.37023166088840 0.62500000000000 74.922 > 73 79 As 0.25000000000000 0.87023166088840 0.62500000000000 74.922 > 73 80 As 0.75000000000000 0.87023166088840 0.62500000000000 74.922 > 73 81 As 0.00000000000000 0.37976833911160 0.37500000000000 74.922 > 65 82 As 0.50000000000000 0.37976833911160 0.37500000000000 74.922 > 65 83 As 0.00000000000000 0.87976833911160 0.37500000000000 74.922 > 65 84 As 0.50000000000000 0.87976833911160 0.37500000000000 74.922 > 65 85 As 0.00000000000000 0.37976833911160 0.87500000000000 74.922 > 65 86 As 0.50000000000000 0.37976833911160 0.87500000000000 74.922 > 65 87 As 0.00000000000000 0.87976833911160 0.87500000000000 74.922 > 65 88 As 0.50000000000000 0.87976833911160 0.87500000000000 74.922 > 65 89 As 0.00000000000000 0.12023166088840 0.12500000000000 74.922 > 73 90 As 0.50000000000000 0.12023166088840 0.12500000000000 74.922 > 73 91 As 0.00000000000000 0.62023166088840 0.12500000000000 74.922 > 73 92 As 0.50000000000000 0.62023166088840 0.12500000000000 74.922 > 73 93 As 0.00000000000000 0.12023166088840 0.62500000000000 74.922 > 73 94 As 0.50000000000000 0.12023166088840 0.62500000000000 74.922 > 73 95 As 0.00000000000000 0.62023166088840 0.62500000000000 74.922 > 73 96 As 0.50000000000000 0.62023166088840 0.62500000000000 74.922 > 73 97 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 97 98 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 97 99 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 97 100 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 97 101 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 97 102 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 97 103 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 97 104 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 97 105 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 105 106 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 105 107 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 105 108 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 105 109 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 105 110 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 105 111 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 105 112 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 105 113 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 97 114 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 97 115 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 97 116 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 97 118 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 97 119 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 97 120 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 97 121 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 105 122 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 105 123 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 105 124 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 105 125 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 105 126 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 105 127 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 105 128 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5342028 0.0000000 0.0000000 0.0000000 7.5517328 0.0000000 0.0000000 0.0000000 10.9074078 -------------------------- Born effective charges -------------------------- 1 K 1.1549885 -0.0781948 0.0000000 -0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 2 K 1.1549885 -0.0781948 0.0000000 -0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 3 K 1.1549885 0.0781948 0.0000000 0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 4 K 1.1549885 0.0781948 0.0000000 0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 5 As -1.5679140 0.0000000 0.0000000 0.0000000 -2.8037319 0.0000000 0.0000000 0.0000000 -2.8108410 6 As -1.5679140 0.0000000 0.0000000 0.0000000 -2.8037319 0.0000000 0.0000000 0.0000000 -2.8108410 7 Ag -0.7420629 0.0000000 0.0000000 0.0000000 0.5236080 0.7120734 0.0000000 1.7551096 0.6098526 8 Ag -0.7420629 0.0000000 0.0000000 0.0000000 0.5236080 -0.7120734 0.0000000 -1.7551096 0.6098526 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zyz) 0.00000002 (zyz) 0.00000002 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:29:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.974013265000000 -3.898232324999999 0.000000000000000 b 4.974013265000000 3.898232324999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.993682409999999 Atomic positions (fractional): 1 K 0.97174493866990 0.68418953114186 0.25000000000000 39.098 2 K 0.02825506133010 0.31581046885814 0.75000000000000 39.098 3 K 0.31581046885814 0.02825506133010 0.25000000000000 39.098 4 K 0.68418953114186 0.97174493866990 0.75000000000000 39.098 5 As 0.24046332177680 0.75953667822320 0.75000000000000 74.922 6 As 0.75953667822320 0.24046332177680 0.25000000000000 74.922 7 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.896053060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.592929299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.987364819999998 Atomic positions (fractional): 1 K 0.41398361745294 0.42811114811799 0.12500000000000 39.098 > 1 2 K 0.91398361745294 0.42811114811799 0.12500000000000 39.098 > 1 3 K 0.41398361745294 0.92811114811799 0.12500000000000 39.098 > 1 4 K 0.91398361745294 0.92811114811799 0.12500000000000 39.098 > 1 5 K 0.41398361745294 0.42811114811799 0.62500000000000 39.098 > 1 6 K 0.91398361745294 0.42811114811799 0.62500000000000 39.098 > 1 7 K 0.41398361745294 0.92811114811799 0.62500000000000 39.098 > 1 8 K 0.91398361745294 0.92811114811799 0.62500000000000 39.098 > 1 9 K 0.08601638254706 0.07188885188201 0.37500000000000 39.098 > 9 10 K 0.58601638254706 0.07188885188201 0.37500000000000 39.098 > 9 11 K 0.08601638254706 0.57188885188201 0.37500000000000 39.098 > 9 12 K 0.58601638254706 0.57188885188201 0.37500000000000 39.098 > 9 13 K 0.08601638254706 0.07188885188201 0.87500000000000 39.098 > 9 14 K 0.58601638254706 0.07188885188201 0.87500000000000 39.098 > 9 15 K 0.08601638254706 0.57188885188201 0.87500000000000 39.098 > 9 16 K 0.58601638254706 0.57188885188201 0.87500000000000 39.098 > 9 17 K 0.08601638254706 0.42811114811799 0.12500000000000 39.098 > 17 18 K 0.58601638254706 0.42811114811799 0.12500000000000 39.098 > 17 19 K 0.08601638254706 0.92811114811799 0.12500000000000 39.098 > 17 20 K 0.58601638254706 0.92811114811799 0.12500000000000 39.098 > 17 21 K 0.08601638254706 0.42811114811799 0.62500000000000 39.098 > 17 22 K 0.58601638254706 0.42811114811799 0.62500000000000 39.098 > 17 23 K 0.08601638254706 0.92811114811799 0.62500000000000 39.098 > 17 24 K 0.58601638254706 0.92811114811799 0.62500000000000 39.098 > 17 25 K 0.41398361745294 0.07188885188201 0.37500000000000 39.098 > 25 26 K 0.91398361745294 0.07188885188201 0.37500000000000 39.098 > 25 27 K 0.41398361745294 0.57188885188201 0.37500000000000 39.098 > 25 28 K 0.91398361745294 0.57188885188201 0.37500000000000 39.098 > 25 29 K 0.41398361745294 0.07188885188201 0.87500000000000 39.098 > 25 30 K 0.91398361745294 0.07188885188201 0.87500000000000 39.098 > 25 31 K 0.41398361745294 0.57188885188201 0.87500000000000 39.098 > 25 32 K 0.91398361745294 0.57188885188201 0.87500000000000 39.098 > 25 33 K 0.16398361745294 0.17811114811799 0.12500000000000 39.098 > 1 34 K 0.66398361745294 0.17811114811799 0.12500000000000 39.098 > 1 35 K 0.16398361745294 0.67811114811799 0.12500000000000 39.098 > 1 36 K 0.66398361745294 0.67811114811799 0.12500000000000 39.098 > 1 37 K 0.16398361745294 0.17811114811799 0.62500000000000 39.098 > 1 38 K 0.66398361745294 0.17811114811799 0.62500000000000 39.098 > 1 39 K 0.16398361745294 0.67811114811799 0.62500000000000 39.098 > 1 40 K 0.66398361745294 0.67811114811799 0.62500000000000 39.098 > 1 41 K 0.33601638254706 0.32188885188201 0.37500000000000 39.098 > 9 42 K 0.83601638254706 0.32188885188201 0.37500000000000 39.098 > 9 43 K 0.33601638254706 0.82188885188201 0.37500000000000 39.098 > 9 44 K 0.83601638254706 0.82188885188201 0.37500000000000 39.098 > 9 45 K 0.33601638254706 0.32188885188201 0.87500000000000 39.098 > 9 46 K 0.83601638254706 0.32188885188201 0.87500000000000 39.098 > 9 47 K 0.33601638254706 0.82188885188201 0.87500000000000 39.098 > 9 48 K 0.83601638254706 0.82188885188201 0.87500000000000 39.098 > 9 49 K 0.33601638254706 0.17811114811799 0.12500000000000 39.098 > 17 50 K 0.83601638254706 0.17811114811799 0.12500000000000 39.098 > 17 51 K 0.33601638254706 0.67811114811799 0.12500000000000 39.098 > 17 52 K 0.83601638254706 0.67811114811799 0.12500000000000 39.098 > 17 53 K 0.33601638254706 0.17811114811799 0.62500000000000 39.098 > 17 54 K 0.83601638254706 0.17811114811799 0.62500000000000 39.098 > 17 55 K 0.33601638254706 0.67811114811799 0.62500000000000 39.098 > 17 56 K 0.83601638254706 0.67811114811799 0.62500000000000 39.098 > 17 57 K 0.16398361745294 0.32188885188201 0.37500000000000 39.098 > 25 58 K 0.66398361745294 0.32188885188201 0.37500000000000 39.098 > 25 59 K 0.16398361745294 0.82188885188201 0.37500000000000 39.098 > 25 60 K 0.66398361745294 0.82188885188201 0.37500000000000 39.098 > 25 61 K 0.16398361745294 0.32188885188201 0.87500000000000 39.098 > 25 62 K 0.66398361745294 0.32188885188201 0.87500000000000 39.098 > 25 63 K 0.16398361745294 0.82188885188201 0.87500000000000 39.098 > 25 64 K 0.66398361745294 0.82188885188201 0.87500000000000 39.098 > 25 65 As 0.25000000000000 0.12976833911160 0.37500000000000 74.922 > 65 66 As 0.75000000000000 0.12976833911160 0.37500000000000 74.922 > 65 67 As 0.25000000000000 0.62976833911160 0.37500000000000 74.922 > 65 68 As 0.75000000000000 0.62976833911160 0.37500000000000 74.922 > 65 69 As 0.25000000000000 0.12976833911160 0.87500000000000 74.922 > 65 70 As 0.75000000000000 0.12976833911160 0.87500000000000 74.922 > 65 71 As 0.25000000000000 0.62976833911160 0.87500000000000 74.922 > 65 72 As 0.75000000000000 0.62976833911160 0.87500000000000 74.922 > 65 73 As 0.25000000000000 0.37023166088840 0.12500000000000 74.922 > 73 74 As 0.75000000000000 0.37023166088840 0.12500000000000 74.922 > 73 75 As 0.25000000000000 0.87023166088840 0.12500000000000 74.922 > 73 76 As 0.75000000000000 0.87023166088840 0.12500000000000 74.922 > 73 77 As 0.25000000000000 0.37023166088840 0.62500000000000 74.922 > 73 78 As 0.75000000000000 0.37023166088840 0.62500000000000 74.922 > 73 79 As 0.25000000000000 0.87023166088840 0.62500000000000 74.922 > 73 80 As 0.75000000000000 0.87023166088840 0.62500000000000 74.922 > 73 81 As 0.00000000000000 0.37976833911160 0.37500000000000 74.922 > 65 82 As 0.50000000000000 0.37976833911160 0.37500000000000 74.922 > 65 83 As 0.00000000000000 0.87976833911160 0.37500000000000 74.922 > 65 84 As 0.50000000000000 0.87976833911160 0.37500000000000 74.922 > 65 85 As 0.00000000000000 0.37976833911160 0.87500000000000 74.922 > 65 86 As 0.50000000000000 0.37976833911160 0.87500000000000 74.922 > 65 87 As 0.00000000000000 0.87976833911160 0.87500000000000 74.922 > 65 88 As 0.50000000000000 0.87976833911160 0.87500000000000 74.922 > 65 89 As 0.00000000000000 0.12023166088840 0.12500000000000 74.922 > 73 90 As 0.50000000000000 0.12023166088840 0.12500000000000 74.922 > 73 91 As 0.00000000000000 0.62023166088840 0.12500000000000 74.922 > 73 92 As 0.50000000000000 0.62023166088840 0.12500000000000 74.922 > 73 93 As 0.00000000000000 0.12023166088840 0.62500000000000 74.922 > 73 94 As 0.50000000000000 0.12023166088840 0.62500000000000 74.922 > 73 95 As 0.00000000000000 0.62023166088840 0.62500000000000 74.922 > 73 96 As 0.50000000000000 0.62023166088840 0.62500000000000 74.922 > 73 97 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 97 98 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 97 99 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 97 100 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 97 101 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 97 102 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 97 103 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 97 104 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 97 105 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 105 106 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 105 107 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 105 108 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 105 109 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 105 110 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 105 111 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 105 112 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 105 113 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 97 114 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 97 115 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 97 116 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 97 118 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 97 119 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 97 120 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 97 121 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 105 122 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 105 123 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 105 124 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 105 125 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 105 126 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 105 127 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 105 128 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5342028 0.0000000 0.0000000 0.0000000 7.5517328 0.0000000 0.0000000 0.0000000 10.9074078 -------------------------- Born effective charges -------------------------- 1 K 1.1549885 -0.0781948 0.0000000 -0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 2 K 1.1549885 -0.0781948 0.0000000 -0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 3 K 1.1549885 0.0781948 0.0000000 0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 4 K 1.1549885 0.0781948 0.0000000 0.2376819 1.1400619 0.0000000 0.0000000 0.0000000 1.1004942 5 As -1.5679140 0.0000000 0.0000000 0.0000000 -2.8037319 0.0000000 0.0000000 0.0000000 -2.8108410 6 As -1.5679140 0.0000000 0.0000000 0.0000000 -2.8037319 0.0000000 0.0000000 0.0000000 -2.8108410 7 Ag -0.7420629 0.0000000 0.0000000 0.0000000 0.5236080 0.7120734 0.0000000 1.7551096 0.6098526 8 Ag -0.7420629 0.0000000 0.0000000 0.0000000 0.5236080 -0.7120734 0.0000000 -1.7551096 0.6098526 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zyz) 0.00000002 (zyz) 0.00000002 (zzy) Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 299, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 6.854 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 5.730 -21.229 0.000) 21.989 0.437 ( 21.397 -10.093 0.000) 23.658 0.623 ( 13.373 -27.137 0.000) 30.253 1.999 ( -0.239 0.622 0.000) 0.667 2.081 ( 5.539 -2.228 0.000) 5.970 2.283 ( -2.170 1.370 0.000) 2.566 2.318 ( -0.737 -0.300 0.000) 0.795 2.329 ( 5.113 4.901 0.000) 7.083 2.650 ( 0.802 12.289 0.000) 12.315 2.695 ( -1.017 4.346 0.000) 4.463 2.740 ( -7.339 -3.913 0.000) 8.317 2.938 ( -6.290 -6.896 0.000) 9.334 3.041 ( 1.336 -11.779 0.000) 11.854 3.042 ( -16.893 -8.503 0.000) 18.912 3.469 ( 2.207 5.894 0.000) 6.294 3.537 ( -12.956 2.189 0.000) 13.140 3.822 ( -0.209 -0.202 0.000) 0.291 3.968 ( 11.025 2.434 0.000) 11.291 4.120 ( 5.424 8.394 0.000) 9.994 4.343 ( -0.500 1.259 0.000) 1.354 4.348 ( 15.683 4.710 0.000) 16.375 5.524 ( -0.619 -0.837 0.000) 1.041 5.739 ( 0.179 -0.733 0.000) 0.754 7.074 ( -10.109 -7.139 0.000) 12.376 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 5.033 -18.421 0.000) 19.096 0.853 ( 18.914 -9.864 0.000) 21.332 1.183 ( 11.134 -22.656 0.000) 25.244 1.981 ( -0.411 0.978 0.000) 1.061 2.163 ( 4.647 3.315 0.000) 5.709 2.212 ( -3.814 1.836 0.000) 4.233 2.326 ( -0.082 -0.872 0.000) 0.876 2.344 ( 7.825 1.629 0.000) 7.993 2.463 ( 0.613 12.157 0.000) 12.172 2.614 ( -2.031 3.010 0.000) 3.631 2.722 ( -8.685 -7.023 0.000) 11.169 2.848 ( -8.919 1.543 0.000) 9.051 3.058 ( -4.930 -6.905 0.000) 8.484 3.246 ( 2.336 -10.785 0.000) 11.035 3.310 ( -11.088 4.602 0.000) 12.005 3.416 ( 3.903 6.835 0.000) 7.871 3.812 ( -0.816 0.907 0.000) 1.220 3.942 ( -2.485 5.568 0.000) 6.097 4.151 ( 7.266 -0.186 0.000) 7.268 4.311 ( -0.609 1.595 0.000) 1.708 4.452 ( 8.926 2.177 0.000) 9.188 5.531 ( -0.917 -1.296 0.000) 1.587 5.757 ( 0.233 -0.988 0.000) 1.015 7.058 ( -4.733 -2.545 0.000) 5.374 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 3.419 -12.328 0.000) 12.794 1.209 ( 13.361 -8.115 0.000) 15.632 1.595 ( 7.102 -13.042 0.000) 14.851 1.961 ( -0.397 0.759 0.000) 0.857 2.094 ( -0.488 6.478 0.000) 6.497 2.146 ( -3.221 0.490 0.000) 3.258 2.287 ( 0.509 9.708 0.000) 9.721 2.339 ( -0.005 -0.525 0.000) 0.525 2.426 ( 2.693 -1.394 0.000) 3.032 2.571 ( 2.169 1.486 0.000) 2.629 2.706 ( -5.399 -0.561 0.000) 5.428 2.781 ( -5.173 -3.953 0.000) 6.511 3.078 ( -4.688 -3.070 0.000) 5.604 3.131 ( -4.282 3.610 0.000) 5.601 3.380 ( 4.372 4.016 0.000) 5.936 3.436 ( 2.567 -8.622 0.000) 8.996 3.764 ( -1.614 3.156 0.000) 3.545 3.806 ( -5.345 4.119 0.000) 6.747 4.235 ( 4.554 -0.396 0.000) 4.571 4.284 ( -0.319 0.889 0.000) 0.944 4.497 ( 3.932 2.028 0.000) 4.424 5.541 ( -0.585 -1.057 0.000) 1.208 5.773 ( 0.152 -0.667 0.000) 0.684 7.040 ( -2.246 -0.902 0.000) 2.420 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 -0.000 0.000) 0.000 1.380 ( -0.000 0.000 0.000) 0.000 1.746 ( 0.000 -0.000 0.000) 0.000 1.952 ( 0.000 -0.000 0.000) 0.000 2.017 ( 0.000 -0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.202 ( -0.000 -0.000 0.000) 0.000 2.343 ( 0.000 -0.000 0.000) 0.000 2.457 ( -0.000 -0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 3.069 ( -0.000 -0.000 0.000) 0.000 3.093 ( 0.000 -0.000 0.000) 0.000 3.381 ( 0.000 -0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 -0.000 0.000) 0.000 3.725 ( 0.000 -0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 -0.000 0.000) 0.000 5.547 ( 0.000 -0.000 0.000) 0.000 5.780 ( 0.000 -0.000 0.000) 0.000 7.033 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 13.864 -0.000 0.000) 13.864 0.355 ( 13.860 -0.000 0.000) 13.860 0.876 ( 32.013 -0.000 0.000) 32.013 2.000 ( -0.472 0.000 0.000) 0.472 2.165 ( 10.127 -0.000 0.000) 10.127 2.246 ( -5.463 0.000 0.000) 5.463 2.308 ( -0.119 0.000 0.000) 0.119 2.459 ( 6.425 -0.000 0.000) 6.425 2.498 ( -12.263 0.000 0.000) 12.263 2.729 ( -0.308 0.000 0.000) 0.308 2.844 ( -3.501 0.000 0.000) 3.501 2.847 ( -2.995 0.000 0.000) 2.995 2.857 ( 1.001 -0.000 0.000) 1.001 2.877 ( 2.757 -0.000 0.000) 2.757 3.404 ( -8.629 0.000 0.000) 8.629 3.540 ( 1.893 -0.000 0.000) 1.893 3.817 ( -0.204 0.000 0.000) 0.204 3.977 ( -16.307 0.000 0.000) 16.307 4.128 ( 9.793 -0.000 0.000) 9.793 4.343 ( -1.042 0.000 0.000) 1.042 4.764 ( 6.765 -0.000 0.000) 6.765 5.516 ( -0.359 0.000 0.000) 0.359 5.737 ( 0.364 -0.000 0.000) 0.364 6.849 ( -0.380 0.000 0.000) 0.380 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 10.477 -13.002 0.000) 16.698 0.714 ( 9.876 -20.003 0.000) 22.309 1.269 ( 24.895 -3.431 0.000) 25.130 1.987 ( -0.674 0.606 0.000) 0.907 2.162 ( -6.600 0.307 0.000) 6.607 2.261 ( -1.521 1.697 0.000) 2.280 2.313 ( 0.079 -0.612 0.000) 0.617 2.377 ( -5.393 -1.925 0.000) 5.726 2.572 ( 10.204 -1.994 0.000) 10.397 2.672 ( -0.663 4.287 0.000) 4.338 2.680 ( 1.336 13.219 0.000) 13.286 2.765 ( -5.677 0.143 0.000) 5.679 2.883 ( -4.890 -6.858 0.000) 8.423 3.096 ( 2.754 -12.082 0.000) 12.392 3.295 ( -3.441 5.179 0.000) 6.218 3.536 ( 1.852 3.159 0.000) 3.662 3.812 ( -0.495 0.331 0.000) 0.595 3.827 ( -14.217 -4.758 0.000) 14.992 4.221 ( 5.336 0.323 0.000) 5.345 4.320 ( -1.203 0.900 0.000) 1.502 4.721 ( 7.974 10.938 0.000) 13.536 5.509 ( -0.466 -0.152 0.000) 0.490 5.747 ( 0.417 -0.624 0.000) 0.750 6.915 ( -3.091 -6.684 0.000) 7.365 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 7.257 -13.193 0.000) 15.057 1.135 ( 8.124 -17.087 0.000) 18.920 1.571 ( 11.320 -3.864 0.000) 11.961 1.964 ( -1.054 0.789 0.000) 1.317 2.088 ( -5.514 -0.920 0.000) 5.590 2.092 ( -13.731 1.489 0.000) 13.811 2.326 ( 0.052 -0.801 0.000) 0.802 2.352 ( -5.200 -0.200 0.000) 5.204 2.480 ( 0.717 12.936 0.000) 12.956 2.665 ( 4.748 1.163 0.000) 4.888 2.717 ( 4.983 0.920 0.000) 5.067 2.757 ( 9.040 -1.193 0.000) 9.118 2.936 ( -2.971 -6.040 0.000) 6.731 3.160 ( -2.903 5.431 0.000) 6.158 3.318 ( 3.098 -10.771 0.000) 11.208 3.495 ( 1.104 4.160 0.000) 4.304 3.740 ( -8.073 -1.635 0.000) 8.237 3.784 ( -1.337 1.980 0.000) 2.389 4.254 ( 0.329 -0.023 0.000) 0.330 4.292 ( -0.818 0.851 0.000) 1.180 4.645 ( 4.017 8.281 0.000) 9.203 5.514 ( -0.360 -1.175 0.000) 1.229 5.764 ( 0.309 -0.775 0.000) 0.834 6.966 ( -2.302 -4.326 0.000) 4.901 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 3.743 -6.874 0.000) 7.827 1.382 ( 0.010 -0.581 0.000) 0.581 1.636 ( -6.539 -6.249 0.000) 9.045 1.944 ( -1.016 -0.229 0.000) 1.042 1.977 ( -3.909 -1.573 0.000) 4.213 2.063 ( -3.005 -2.923 0.000) 4.192 2.300 ( 0.516 9.493 0.000) 9.507 2.319 ( -5.405 -4.581 0.000) 7.085 2.339 ( -0.001 -0.451 0.000) 0.451 2.665 ( 0.406 1.834 0.000) 1.878 2.795 ( 7.886 5.598 0.000) 9.671 2.871 ( 13.424 1.133 0.000) 13.472 2.990 ( -1.034 -3.924 0.000) 4.058 3.088 ( -1.727 0.090 0.000) 1.729 3.431 ( -0.021 4.440 0.000) 4.440 3.508 ( 2.935 -7.287 0.000) 7.856 3.707 ( -0.303 -1.809 0.000) 1.834 3.716 ( -2.162 3.224 0.000) 3.882 4.229 ( -4.717 -0.268 0.000) 4.725 4.276 ( -0.290 0.265 0.000) 0.393 4.557 ( 0.249 5.637 0.000) 5.643 5.534 ( -0.063 -1.386 0.000) 1.387 5.777 ( 0.131 -0.428 0.000) 0.448 7.005 ( -0.493 -2.936 0.000) 2.977 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -16.943 9.527 0.000) 19.438 1.249 ( -0.080 5.702 0.000) 5.702 1.687 ( -0.281 1.465 0.000) 1.491 1.949 ( -0.204 -1.050 0.000) 1.070 1.992 ( -1.550 -4.162 0.000) 4.441 2.119 ( -0.092 -6.651 0.000) 6.652 2.208 ( 0.350 2.221 0.000) 2.248 2.319 ( -6.273 -3.044 0.000) 6.972 2.343 ( -0.003 -0.024 0.000) 0.024 2.617 ( 1.216 4.362 0.000) 4.528 2.802 ( 6.848 2.505 0.000) 7.292 2.927 ( 1.068 4.390 0.000) 4.519 3.074 ( -1.137 -6.742 0.000) 6.838 3.172 ( 13.856 -3.367 0.000) 14.259 3.356 ( 0.085 5.199 0.000) 5.199 3.536 ( -0.609 6.363 0.000) 6.392 3.713 ( 0.535 -5.044 0.000) 5.072 3.778 ( 2.170 -4.162 0.000) 4.694 4.142 ( -9.290 -0.011 0.000) 9.290 4.275 ( 0.005 -0.402 0.000) 0.402 4.482 ( -1.217 2.824 0.000) 3.076 5.552 ( 0.337 -0.586 0.000) 0.676 5.780 ( -0.014 0.214 0.000) 0.214 7.050 ( 1.056 -2.134 0.000) 2.381 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -16.874 11.551 0.000) 20.450 1.057 ( -1.378 15.799 0.000) 15.859 1.503 ( -0.743 19.996 0.000) 20.010 1.967 ( 0.097 -1.210 0.000) 1.214 2.056 ( -1.504 -5.234 0.000) 5.446 2.207 ( 1.384 -2.138 0.000) 2.547 2.252 ( -5.413 0.898 0.000) 5.487 2.276 ( -0.270 -10.351 0.000) 10.354 2.339 ( 0.026 0.524 0.000) 0.525 2.599 ( 0.932 -0.466 0.000) 1.042 2.863 ( 0.481 3.548 0.000) 3.580 2.915 ( 8.387 -4.810 0.000) 9.669 3.182 ( 1.379 -4.837 0.000) 5.030 3.263 ( -2.748 3.416 0.000) 4.384 3.388 ( -1.059 9.647 0.000) 9.705 3.423 ( 14.643 -3.851 0.000) 15.141 3.793 ( 0.599 -3.025 0.000) 3.084 3.850 ( -1.437 -3.415 0.000) 3.705 4.009 ( -11.516 -0.263 0.000) 11.519 4.290 ( 0.141 -1.363 0.000) 1.370 4.431 ( -0.735 2.384 0.000) 2.495 5.558 ( 0.540 0.547 0.000) 0.768 5.770 ( -0.069 0.836 0.000) 0.839 7.099 ( 1.714 -1.735 0.000) 2.439 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -0.000 13.525 0.000) 13.525 0.745 ( -0.000 21.031 0.000) 21.031 1.081 ( -0.000 30.160 0.000) 30.160 1.987 ( 0.000 -1.071 0.000) 1.071 2.084 ( -0.000 0.969 0.000) 0.969 2.226 ( 0.000 -3.299 0.000) 3.299 2.261 ( 0.000 -2.891 0.000) 2.891 2.329 ( -0.000 0.650 0.000) 0.650 2.454 ( 0.000 -11.631 0.000) 11.631 2.637 ( 0.000 -3.171 0.000) 3.171 2.820 ( -0.000 2.850 0.000) 2.850 3.076 ( -0.000 2.729 0.000) 2.729 3.188 ( 0.000 -6.450 0.000) 6.450 3.215 ( -0.000 10.961 0.000) 10.961 3.295 ( 0.000 -6.016 0.000) 6.016 3.604 ( 0.000 -3.942 0.000) 3.942 3.823 ( 0.000 -0.541 0.000) 0.541 3.863 ( 0.000 -1.133 0.000) 1.133 3.907 ( 0.000 -0.068 0.000) 0.068 4.319 ( 0.000 -1.897 0.000) 1.897 4.377 ( -0.000 4.156 0.000) 4.156 5.547 ( -0.000 1.241 0.000) 1.241 5.754 ( -0.000 1.077 0.000) 1.077 7.142 ( 0.000 -1.657 0.000) 1.657 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 12.633 -0.000 0.000) 12.633 0.691 ( 13.639 -0.000 0.000) 13.639 1.527 ( 18.599 -0.000 0.000) 18.599 1.984 ( -0.730 0.000 0.000) 0.730 2.068 ( -8.067 0.000 0.000) 8.067 2.073 ( -19.228 0.000 0.000) 19.228 2.310 ( 0.162 -0.000 0.000) 0.162 2.403 ( -0.269 0.000 0.000) 0.269 2.712 ( 2.931 -0.000 0.000) 2.931 2.719 ( -1.666 0.000 0.000) 1.666 2.754 ( 7.361 -0.000 0.000) 7.361 2.763 ( 6.948 -0.000 0.000) 6.948 2.888 ( 1.356 -0.000 0.000) 1.356 2.950 ( 2.689 -0.000 0.000) 2.689 3.358 ( 2.283 -0.000 0.000) 2.283 3.504 ( -12.033 0.000 0.000) 12.033 3.641 ( -1.912 0.000 0.000) 1.912 3.812 ( -0.201 0.000 0.000) 0.201 4.267 ( 1.043 -0.000 0.000) 1.043 4.310 ( -1.495 0.000 0.000) 1.495 4.861 ( 0.552 -0.000 0.000) 0.552 5.506 ( -0.284 0.000 0.000) 0.284 5.748 ( 0.491 -0.000 0.000) 0.491 6.838 ( -0.405 0.000 0.000) 0.405 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 10.102 -7.852 0.000) 12.795 0.981 ( 10.656 -13.994 0.000) 17.590 1.675 ( 2.200 3.665 0.000) 4.275 1.870 ( -12.221 -4.520 0.000) 13.030 1.954 ( -4.135 0.734 0.000) 4.200 1.993 ( -4.224 -1.611 0.000) 4.521 2.309 ( -7.128 2.779 0.000) 7.650 2.316 ( 0.125 -0.512 0.000) 0.527 2.680 ( -2.809 -1.246 0.000) 3.073 2.711 ( 1.044 14.116 0.000) 14.154 2.726 ( -2.243 -3.161 0.000) 3.876 2.900 ( 15.903 1.204 0.000) 15.948 2.966 ( 14.137 -1.709 0.000) 14.239 3.164 ( 2.352 -12.789 0.000) 13.003 3.232 ( -3.490 8.127 0.000) 8.844 3.479 ( -3.521 -4.067 0.000) 5.379 3.651 ( 0.345 -0.813 0.000) 0.883 3.799 ( -0.486 1.294 0.000) 1.382 4.245 ( -3.313 0.896 0.000) 3.432 4.288 ( -1.194 0.327 0.000) 1.238 4.792 ( -1.480 6.368 0.000) 6.538 5.502 ( -0.042 -0.024 0.000) 0.048 5.758 ( 0.394 -0.473 0.000) 0.616 6.871 ( -0.843 -4.142 0.000) 4.227 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 6.112 -8.196 0.000) 10.225 1.326 ( 5.580 -11.419 0.000) 12.709 1.465 ( -14.153 2.936 0.000) 14.454 1.903 ( -2.734 -2.234 0.000) 3.530 1.903 ( -2.019 -2.440 0.000) 3.167 1.986 ( -1.721 -1.684 0.000) 2.408 2.219 ( -3.960 -1.227 0.000) 4.146 2.328 ( 0.047 -0.701 0.000) 0.702 2.496 ( 0.471 13.423 0.000) 13.431 2.686 ( 0.500 -0.634 0.000) 0.807 2.756 ( -4.275 -6.472 0.000) 7.757 3.036 ( -1.482 2.634 0.000) 3.022 3.083 ( 9.554 2.903 0.000) 9.985 3.157 ( 13.849 4.930 0.000) 14.700 3.388 ( 2.214 -11.414 0.000) 11.627 3.488 ( 1.697 1.146 0.000) 2.047 3.674 ( 0.490 -2.018 0.000) 2.076 3.751 ( -1.165 3.534 0.000) 3.721 4.161 ( -7.129 1.259 0.000) 7.239 4.274 ( -0.544 0.092 0.000) 0.552 4.654 ( -2.299 7.068 0.000) 7.432 5.511 ( 0.010 -1.082 0.000) 1.082 5.771 ( 0.204 -0.563 0.000) 0.599 6.935 ( -0.437 -4.689 0.000) 4.709 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -11.189 10.585 0.000) 15.402 1.288 ( 1.759 -2.008 0.000) 2.670 1.625 ( 2.613 -10.130 0.000) 10.461 1.914 ( -0.996 -2.933 0.000) 3.098 1.920 ( -1.610 -2.423 0.000) 2.909 2.013 ( -0.906 -4.484 0.000) 4.575 2.223 ( -2.091 -2.503 0.000) 3.262 2.310 ( 0.224 9.439 0.000) 9.442 2.339 ( -0.004 -0.434 0.000) 0.435 2.686 ( 0.919 2.082 0.000) 2.276 2.851 ( -0.733 -9.018 0.000) 9.047 2.954 ( -2.102 2.603 0.000) 3.345 3.017 ( 0.638 8.430 0.000) 8.454 3.341 ( 14.403 -0.917 0.000) 14.432 3.466 ( 2.124 5.208 0.000) 5.625 3.575 ( 2.211 -7.597 0.000) 7.912 3.661 ( -1.935 4.408 0.000) 4.814 3.737 ( 1.144 -3.787 0.000) 3.956 4.034 ( -8.685 1.592 0.000) 8.829 4.271 ( -0.113 -0.143 0.000) 0.182 4.530 ( -1.390 4.962 0.000) 5.153 5.534 ( 0.053 -1.629 0.000) 1.630 5.779 ( 0.048 -0.259 0.000) 0.264 7.006 ( 0.205 -4.126 0.000) 4.131 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.000 13.190 0.000) 13.190 1.248 ( -0.000 8.063 0.000) 8.063 1.703 ( -0.000 3.833 0.000) 3.833 1.945 ( 0.000 -1.578 0.000) 1.578 1.966 ( 0.000 -4.555 0.000) 4.555 2.118 ( 0.000 -8.741 0.000) 8.741 2.214 ( -0.000 2.573 0.000) 2.573 2.228 ( 0.000 -0.159 0.000) 0.159 2.343 ( 0.000 -0.043 0.000) 0.043 2.636 ( -0.000 4.041 0.000) 4.041 2.902 ( -0.000 2.043 0.000) 2.043 2.923 ( -0.000 1.184 0.000) 1.184 3.023 ( 0.000 -10.361 0.000) 10.361 3.376 ( -0.000 7.208 0.000) 7.208 3.480 ( 0.000 -2.979 0.000) 2.979 3.527 ( -0.000 8.300 0.000) 8.300 3.721 ( 0.000 -6.424 0.000) 6.424 3.799 ( 0.000 -2.944 0.000) 2.944 3.934 ( -0.000 1.780 0.000) 1.780 4.275 ( 0.000 -0.570 0.000) 0.570 4.463 ( -0.000 2.578 0.000) 2.578 5.558 ( 0.000 -0.968 0.000) 0.968 5.779 ( -0.000 0.302 0.000) 0.302 7.067 ( 0.000 -3.165 0.000) 3.165 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 9.494 -0.000 0.000) 9.494 0.999 ( 10.118 -0.000 0.000) 10.118 1.584 ( -17.110 0.000 0.000) 17.110 1.823 ( 6.281 -0.000 0.000) 6.281 1.865 ( -7.408 0.000 0.000) 7.408 1.967 ( -0.559 0.000 0.000) 0.559 2.236 ( -7.798 0.000 0.000) 7.798 2.314 ( 0.119 -0.000 0.000) 0.119 2.585 ( -5.468 0.000 0.000) 5.468 2.705 ( -0.266 0.000 0.000) 0.266 2.918 ( 0.913 -0.000 0.000) 0.913 3.003 ( 1.485 -0.000 0.000) 1.485 3.063 ( 0.144 -0.000 0.000) 0.144 3.116 ( 15.792 -0.000 0.000) 15.792 3.325 ( 8.711 -0.000 0.000) 8.711 3.424 ( 2.159 -0.000 0.000) 2.159 3.658 ( 0.339 -0.000 0.000) 0.339 3.808 ( -0.078 0.000 0.000) 0.078 4.193 ( -6.039 0.000 0.000) 6.039 4.275 ( -1.073 0.000 0.000) 1.073 4.799 ( -4.651 0.000 0.000) 4.651 5.505 ( 0.108 -0.000 0.000) 0.108 5.759 ( 0.330 -0.000 0.000) 0.330 6.831 ( -0.178 0.000 0.000) 0.178 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 5.248 -4.971 0.000) 7.229 1.199 ( 5.451 -11.084 0.000) 12.352 1.374 ( -10.188 4.231 0.000) 11.032 1.805 ( -4.388 -2.251 0.000) 4.931 1.883 ( 1.313 -0.463 0.000) 1.392 1.963 ( -0.356 -0.259 0.000) 0.440 2.158 ( -3.474 -0.759 0.000) 3.556 2.319 ( 0.052 -0.448 0.000) 0.451 2.574 ( -3.387 -5.657 0.000) 6.593 2.705 ( -0.068 -0.249 0.000) 0.258 2.729 ( 0.389 14.617 0.000) 14.622 3.014 ( -3.367 1.265 0.000) 3.597 3.206 ( 0.898 -13.459 0.000) 13.489 3.271 ( 9.247 2.965 0.000) 9.711 3.385 ( 7.739 4.195 0.000) 8.802 3.522 ( 6.555 -2.534 0.000) 7.028 3.651 ( -1.720 -0.416 0.000) 1.770 3.790 ( -0.202 2.150 0.000) 2.160 4.099 ( -6.144 1.813 0.000) 6.406 4.266 ( -0.490 -0.132 0.000) 0.508 4.708 ( -3.361 4.076 0.000) 5.283 5.504 ( 0.090 0.054 0.000) 0.105 5.765 ( 0.157 -0.368 0.000) 0.400 6.861 ( -0.132 -3.648 0.000) 3.651 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -0.000 8.208 0.000) 8.208 1.237 ( 0.000 -5.574 0.000) 5.574 1.445 ( 0.000 -14.001 0.000) 14.001 1.835 ( 0.000 -4.598 0.000) 4.598 1.886 ( 0.000 -0.374 0.000) 0.374 1.969 ( 0.000 -1.007 0.000) 1.007 2.172 ( 0.000 -2.490 0.000) 2.490 2.328 ( 0.000 -0.660 0.000) 0.660 2.502 ( -0.000 13.577 0.000) 13.577 2.679 ( 0.000 -9.598 0.000) 9.598 2.708 ( -0.000 0.116 0.000) 0.116 2.966 ( -0.000 1.791 0.000) 1.791 3.200 ( -0.000 10.195 0.000) 10.195 3.418 ( 0.000 -12.013 0.000) 12.013 3.432 ( 0.000 -0.165 0.000) 0.165 3.555 ( -0.000 3.633 0.000) 3.633 3.678 ( 0.000 -4.262 0.000) 4.262 3.735 ( -0.000 4.480 0.000) 4.480 4.011 ( -0.000 2.875 0.000) 2.875 4.267 ( 0.000 -0.223 0.000) 0.223 4.606 ( -0.000 5.637 0.000) 5.637 5.511 ( 0.000 -1.020 0.000) 1.020 5.773 ( 0.000 -0.476 0.000) 0.476 6.932 ( 0.000 -4.920 0.000) 4.920 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 -0.000 0.000) 0.000 1.141 ( 0.000 -0.000 0.000) 0.000 1.343 ( 0.000 -0.000 0.000) 0.000 1.754 ( 0.000 -0.000 0.000) 0.000 1.896 ( 0.000 -0.000 0.000) 0.000 1.959 ( 0.000 -0.000 0.000) 0.000 2.122 ( 0.000 -0.000 0.000) 0.000 2.315 ( 0.000 -0.000 0.000) 0.000 2.503 ( 0.000 -0.000 0.000) 0.000 2.701 ( 0.000 -0.000 0.000) 0.000 2.930 ( 0.000 -0.000 0.000) 0.000 3.003 ( 0.000 -0.000 0.000) 0.000 3.022 ( 0.000 -0.000 0.000) 0.000 3.371 ( 0.000 -0.000 0.000) 0.000 3.444 ( 0.000 -0.000 0.000) 0.000 3.584 ( 0.000 -0.000 0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 0.000 0.000) 0.000 4.074 ( -0.000 0.000 0.000) 0.000 4.261 ( 0.000 -0.000 0.000) 0.000 4.715 ( 0.000 -0.000 0.000) 0.000 5.507 ( 0.000 -0.000 0.000) 0.000 5.763 ( 0.000 -0.000 0.000) 0.000 6.828 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 0.000 14.507) 14.507 0.498 ( 0.000 0.000 23.488) 23.488 0.655 ( 0.000 0.000 30.624) 30.624 1.872 ( 0.000 0.000 -7.712) 7.712 2.122 ( 0.000 0.000 4.457) 4.457 2.274 ( 0.000 0.000 -2.496) 2.496 2.280 ( 0.000 0.000 -4.504) 4.504 2.582 ( 0.000 0.000 -11.612) 11.612 2.635 ( 0.000 0.000 -4.724) 4.724 2.728 ( 0.000 0.000 -0.297) 0.297 2.759 ( 0.000 0.000 -6.176) 6.176 2.794 ( 0.000 0.000 -0.879) 0.879 2.906 ( 0.000 0.000 1.328) 1.328 2.938 ( 0.000 0.000 4.806) 4.806 3.418 ( 0.000 0.000 1.346) 1.346 3.749 ( 0.000 0.000 6.084) 6.084 3.800 ( 0.000 0.000 -1.237) 1.237 3.907 ( 0.000 0.000 2.614) 2.614 3.959 ( 0.000 0.000 6.249) 6.249 4.248 ( 0.000 0.000 -0.423) 0.423 4.339 ( 0.000 0.000 -0.808) 0.808 5.447 ( 0.000 0.000 -6.443) 6.443 6.203 ( 0.000 0.000 4.877) 4.877 6.835 ( 0.000 0.000 -1.822) 1.822 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 4.810 -5.883 14.711) 16.558 0.551 ( 22.705 -4.991 8.375) 24.709 0.966 ( 4.819 -21.798 22.136) 31.438 1.902 ( 2.123 -1.271 -6.884) 7.315 2.140 ( 3.266 0.609 2.753) 4.315 2.265 ( 3.170 3.807 -4.266) 6.538 2.278 ( 0.039 -0.468 -2.437) 2.482 2.444 ( -5.426 7.885 6.058) 11.327 2.552 ( 0.584 3.174 -6.776) 7.505 2.667 ( -1.276 3.583 -3.285) 5.025 2.744 ( -3.876 1.892 -1.675) 4.626 2.823 ( -6.055 -4.921 -8.363) 11.437 2.971 ( -2.143 -7.603 -0.578) 7.920 3.019 ( -0.712 -6.074 -1.388) 6.271 3.449 ( 5.998 3.179 -0.712) 6.826 3.591 ( -12.606 2.248 4.154) 13.462 3.813 ( -2.384 2.895 0.309) 3.763 3.931 ( 3.053 -0.605 -0.973) 3.261 4.044 ( 8.585 -0.958 2.513) 8.996 4.328 ( 8.437 -1.193 -1.157) 8.599 4.370 ( -1.229 -3.859 1.501) 4.320 5.450 ( -0.773 -1.018 -6.300) 6.428 6.037 ( -2.435 10.213 13.312) 16.954 6.929 ( -2.095 -7.475 -7.112) 10.528 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 5.238 -16.443 0.744) 17.273 0.929 ( 20.730 -6.676 4.888) 22.320 1.358 ( 6.155 -16.557 12.376) 21.568 1.936 ( 0.774 -0.276 -4.158) 4.238 2.139 ( 4.064 6.279 -3.375) 8.206 2.258 ( -1.015 1.583 2.434) 3.076 2.297 ( 1.668 -0.501 -2.367) 2.938 2.313 ( -0.722 2.125 -0.039) 2.245 2.495 ( 4.056 7.453 1.956) 8.708 2.602 ( -0.574 3.256 -1.955) 3.841 2.664 ( -9.396 -5.698 -4.527) 11.884 2.791 ( -4.553 0.241 -4.118) 6.143 3.047 ( -4.579 -6.083 -0.701) 7.647 3.110 ( -1.296 -7.131 -7.441) 10.388 3.386 ( -8.665 4.055 4.032) 10.382 3.466 ( 5.189 4.500 1.850) 7.113 3.726 ( -4.584 1.531 -3.755) 6.120 3.936 ( -0.527 1.822 -0.004) 1.897 4.156 ( 8.009 0.132 1.332) 8.120 4.391 ( -0.352 -0.371 4.170) 4.201 4.447 ( 5.872 -0.843 0.332) 5.941 5.459 ( -1.114 -1.526 -6.143) 6.427 5.907 ( -0.574 4.132 10.960) 11.727 6.978 ( -2.723 -3.101 -6.292) 7.525 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 4.009 -14.847 -2.613) 15.599 1.249 ( 12.806 -5.338 2.912) 14.176 1.603 ( 5.012 -4.614 0.528) 6.833 1.929 ( -1.052 0.842 -2.763) 3.074 2.079 ( 3.094 5.142 -1.533) 6.194 2.193 ( -4.028 0.770 3.111) 5.148 2.259 ( -1.094 5.865 -0.602) 5.996 2.305 ( 0.050 -0.106 -2.990) 2.992 2.481 ( 1.852 -0.549 4.003) 4.445 2.576 ( 1.803 0.047 -1.127) 2.126 2.658 ( -3.120 -1.262 -2.865) 4.420 2.781 ( -1.974 -4.795 -0.634) 5.225 3.051 ( -3.988 -1.512 -2.518) 4.953 3.132 ( -5.396 0.682 -0.638) 5.476 3.287 ( -0.582 -0.907 -3.799) 3.949 3.488 ( 5.342 1.045 0.120) 5.445 3.647 ( -4.380 1.481 -4.043) 6.142 3.881 ( -1.667 2.612 3.069) 4.361 4.237 ( 4.440 -0.326 0.746) 4.514 4.377 ( -0.843 0.736 6.425) 6.521 4.502 ( 3.081 0.756 0.650) 3.238 5.470 ( -0.734 -1.191 -6.143) 6.300 5.865 ( 0.018 1.223 7.646) 7.744 6.980 ( -1.655 -1.016 -5.377) 5.717 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 -0.000 -0.265) 0.265 1.366 ( -0.000 0.000 -1.255) 1.255 1.664 ( 0.000 -0.000 -5.241) 5.241 1.903 ( 0.000 0.000 -2.930) 2.930 2.074 ( 0.000 -0.000 3.662) 3.662 2.138 ( 0.000 0.000 1.088) 1.088 2.191 ( 0.000 -0.000 -0.275) 0.275 2.307 ( 0.000 -0.000 -3.209) 3.209 2.502 ( 0.000 -0.000 2.775) 2.775 2.603 ( 0.000 -0.000 -5.766) 5.766 2.656 ( 0.000 0.000 3.994) 3.994 2.803 ( -0.000 -0.000 3.550) 3.550 3.055 ( -0.000 0.000 -1.421) 1.421 3.056 ( 0.000 -0.000 -2.201) 2.201 3.303 ( 0.000 0.000 -5.621) 5.621 3.541 ( 0.000 -0.000 -8.843) 8.843 3.583 ( 0.000 -0.000 2.877) 2.877 3.842 ( 0.000 -0.000 4.998) 4.998 4.270 ( 0.000 0.000 0.378) 0.378 4.362 ( 0.000 -0.000 6.684) 6.684 4.512 ( 0.000 -0.000 1.050) 1.050 5.475 ( 0.000 0.000 -6.176) 6.176 5.857 ( 0.000 0.000 6.581) 6.581 6.977 ( 0.000 -0.000 -5.140) 5.140 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 7.751 -0.000 19.297) 20.795 0.675 ( 10.038 -0.000 19.384) 21.829 0.962 ( 25.834 -0.000 10.344) 27.828 1.924 ( 2.338 -0.000 -6.099) 6.531 2.210 ( 7.509 -0.000 3.205) 8.165 2.273 ( -0.314 0.000 -2.102) 2.125 2.365 ( 4.163 -0.000 -1.626) 4.470 2.429 ( -9.551 0.000 2.474) 9.866 2.474 ( -9.395 0.000 -2.708) 9.777 2.620 ( -0.198 0.000 -9.511) 9.513 2.774 ( -0.102 0.000 -2.606) 2.608 2.824 ( 2.036 -0.000 -4.242) 4.705 2.858 ( -3.293 0.000 1.059) 3.459 2.912 ( -5.024 0.000 2.379) 5.559 3.481 ( -6.991 0.000 5.280) 8.761 3.552 ( 5.060 -0.000 -1.157) 5.191 3.815 ( -9.858 0.000 -6.288) 11.693 3.860 ( -0.887 0.000 3.372) 3.487 4.157 ( 9.150 -0.000 2.619) 9.517 4.330 ( -0.649 0.000 -0.399) 0.762 4.480 ( 13.416 -0.000 -7.358) 15.302 5.429 ( -1.204 0.000 -6.307) 6.421 6.078 ( -6.185 0.000 13.192) 14.570 6.829 ( -0.428 0.000 -1.891) 1.939 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 10.202 -3.026 10.324) 14.827 0.977 ( 9.283 -13.495 14.619) 21.955 1.325 ( 20.519 -5.791 6.254) 22.218 1.943 ( 0.366 0.088 -4.029) 4.046 2.220 ( -7.997 1.857 3.675) 8.995 2.274 ( -0.183 1.787 -0.058) 1.797 2.300 ( -0.757 0.783 -0.562) 1.226 2.371 ( -0.147 0.069 -1.220) 1.231 2.469 ( -0.252 0.713 -6.181) 6.227 2.625 ( 4.011 0.564 -4.584) 6.117 2.691 ( 2.204 5.229 -0.834) 5.735 2.752 ( -4.609 3.677 -0.452) 5.914 2.887 ( -4.832 -6.149 0.472) 7.834 2.980 ( 0.967 -8.536 -7.550) 11.437 3.382 ( -3.576 5.346 5.390) 8.392 3.589 ( 4.351 2.418 0.731) 5.031 3.671 ( -8.047 -0.041 -4.412) 9.177 3.885 ( -3.768 -3.426 1.739) 5.381 4.242 ( 4.784 0.593 1.758) 5.131 4.335 ( -1.030 -1.585 1.945) 2.712 4.596 ( 8.643 3.280 -6.688) 11.410 5.422 ( -1.284 -1.067 -6.445) 6.658 5.966 ( -2.392 4.571 13.277) 14.244 6.873 ( -1.806 -4.958 -3.480) 6.321 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 8.512 -11.176 0.686) 14.065 1.277 ( 8.058 -9.166 8.223) 14.716 1.601 ( 8.225 -3.987 2.912) 9.593 1.924 ( -2.226 0.864 -2.929) 3.779 2.107 ( -6.738 -0.346 1.978) 7.031 2.167 ( -8.779 1.336 5.368) 10.377 2.297 ( 0.092 -0.259 -2.823) 2.836 2.345 ( -0.935 5.510 -4.752) 7.336 2.377 ( -3.988 2.343 -1.689) 4.924 2.638 ( 1.333 2.184 -3.949) 4.706 2.705 ( 6.403 0.434 -0.618) 6.447 2.797 ( 11.515 -1.296 1.310) 11.661 2.931 ( -2.623 -5.814 -0.407) 6.391 3.111 ( 1.388 -2.585 -7.497) 8.050 3.245 ( -4.416 1.760 0.184) 4.758 3.594 ( 4.168 3.120 3.883) 6.495 3.607 ( -4.049 -0.183 -5.400) 6.752 3.864 ( -3.788 -0.350 3.031) 4.864 4.260 ( -0.282 0.356 0.952) 1.054 4.349 ( -0.836 -1.433 4.787) 5.066 4.602 ( 3.339 4.892 -3.163) 6.714 5.433 ( -0.833 -1.944 -6.507) 6.842 5.894 ( -0.408 2.496 9.798) 10.119 6.919 ( -1.629 -3.629 -4.196) 5.782 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 5.035 -8.740 -1.232) 10.161 1.410 ( 0.673 2.751 2.031) 3.485 1.617 ( -7.034 -0.306 -1.487) 7.195 1.900 ( 0.236 -0.643 -2.244) 2.346 2.043 ( -6.607 1.257 4.142) 7.899 2.082 ( -2.510 -3.750 1.865) 4.883 2.242 ( 1.445 5.193 -3.578) 6.469 2.304 ( -0.132 -0.310 -2.978) 2.997 2.350 ( -5.953 -5.294 2.452) 8.335 2.619 ( 0.630 1.388 -5.383) 5.595 2.827 ( 10.248 2.811 0.848) 10.661 2.898 ( 6.801 1.258 1.298) 7.037 3.008 ( 2.225 -0.845 1.995) 3.105 3.069 ( 0.544 0.223 -0.149) 0.606 3.279 ( 0.731 -3.364 -8.662) 9.321 3.552 ( -2.129 2.340 -6.886) 7.578 3.612 ( 3.651 0.488 3.683) 5.209 3.825 ( -2.022 -0.347 4.627) 5.061 4.230 ( -4.741 -0.422 0.514) 4.787 4.356 ( -0.548 -0.561 6.157) 6.207 4.545 ( -0.238 3.747 -0.807) 3.840 5.458 ( -0.182 -1.847 -6.340) 6.606 5.865 ( -0.043 1.025 7.265) 7.337 6.955 ( -0.321 -2.443 -4.674) 5.284 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -14.287 8.575 3.547) 17.036 1.242 ( -0.338 8.844 -0.358) 8.858 1.591 ( 0.014 -1.251 -6.390) 6.511 1.924 ( 0.403 -1.039 -2.390) 2.637 1.979 ( -3.787 -1.825 -0.253) 4.212 2.155 ( -0.446 -6.844 2.141) 7.185 2.226 ( 2.024 0.115 1.407) 2.468 2.306 ( -0.117 -0.034 -3.247) 3.250 2.349 ( -6.664 -3.866 2.360) 8.058 2.599 ( 0.386 2.058 -4.508) 4.971 2.820 ( 6.657 7.317 3.321) 10.435 2.887 ( -0.406 3.902 -3.886) 5.522 3.078 ( 1.937 -3.825 0.043) 4.288 3.207 ( 13.126 -4.095 3.620) 14.218 3.300 ( 1.027 2.332 -4.293) 4.992 3.472 ( -2.304 4.266 -5.980) 7.698 3.670 ( 3.412 -1.961 -1.010) 4.063 3.843 ( 0.205 -2.816 3.793) 4.729 4.149 ( -8.970 -0.280 0.726) 9.003 4.352 ( -1.587 -0.429 4.996) 5.259 4.499 ( -0.266 1.321 2.173) 2.557 5.481 ( 0.383 -0.746 -6.114) 6.171 5.856 ( -0.078 0.062 6.525) 6.525 6.991 ( 0.870 -1.574 -5.364) 5.658 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -14.543 11.037 6.735) 19.460 1.001 ( -1.328 18.148 -2.873) 18.421 1.543 ( -0.345 9.275 2.905) 9.725 1.933 ( -0.431 0.099 -3.525) 3.552 2.006 ( -1.767 -5.397 -3.571) 6.708 2.228 ( -1.588 -0.647 0.605) 1.819 2.281 ( 1.664 -4.388 2.997) 5.569 2.302 ( -0.152 -0.066 -3.056) 3.060 2.333 ( -3.520 -4.889 4.480) 7.507 2.578 ( 0.178 0.057 -3.360) 3.366 2.820 ( 2.946 3.426 -4.160) 6.142 2.842 ( 3.865 0.508 -3.789) 5.436 3.150 ( 1.010 -1.720 -2.632) 3.303 3.226 ( 0.480 6.681 -2.692) 7.219 3.373 ( -2.692 2.567 -0.878) 3.822 3.466 ( 13.502 -4.672 3.387) 14.684 3.743 ( 1.948 -2.239 -2.883) 4.138 3.887 ( -0.862 -2.268 2.629) 3.578 4.031 ( -9.793 -0.683 1.954) 10.009 4.327 ( -3.180 -0.456 1.090) 3.392 4.488 ( 1.169 1.491 5.402) 5.724 5.489 ( 0.556 0.600 -6.072) 6.127 5.865 ( -0.014 -1.516 7.910) 8.054 7.022 ( 1.197 -0.469 -6.534) 6.659 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -0.000 11.482 9.865) 15.138 0.678 ( -0.000 19.395 0.755) 19.409 1.293 ( -0.000 20.005 14.243) 24.557 1.914 ( -0.000 1.495 -5.784) 5.974 2.082 ( 0.000 -4.639 -2.498) 5.269 2.206 ( 0.000 -0.294 0.003) 0.294 2.288 ( -0.000 0.702 -2.214) 2.323 2.372 ( 0.000 -5.042 6.785) 8.454 2.434 ( 0.000 -8.330 -1.672) 8.496 2.608 ( 0.000 -3.295 -3.207) 4.598 2.782 ( -0.000 2.906 -4.765) 5.581 2.914 ( 0.000 -2.248 -12.067) 12.274 3.108 ( -0.000 7.582 -1.149) 7.669 3.120 ( -0.000 6.034 -4.475) 7.512 3.354 ( 0.000 -2.784 2.374) 3.659 3.661 ( 0.000 -4.745 4.873) 6.802 3.767 ( 0.000 -1.348 -3.444) 3.698 3.901 ( 0.000 -0.684 3.285) 3.355 3.970 ( 0.000 -1.016 3.427) 3.575 4.301 ( -0.000 0.726 -1.600) 1.757 4.455 ( -0.000 4.026 4.931) 6.366 5.476 ( -0.000 1.371 -6.221) 6.371 5.916 ( 0.000 -5.362 11.485) 12.675 7.022 ( -0.000 2.166 -8.448) 8.721 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 10.838 -0.000 13.297) 17.154 0.913 ( 9.612 -0.000 17.840) 20.264 1.540 ( 17.156 -0.000 1.639) 17.234 1.940 ( -1.633 0.000 -3.413) 3.783 2.118 ( -15.564 0.000 3.271) 15.904 2.119 ( -9.936 0.000 3.997) 10.709 2.291 ( 0.050 -0.000 -1.965) 1.965 2.413 ( 0.546 -0.000 0.615) 0.822 2.623 ( -1.928 0.000 -7.767) 8.002 2.641 ( 11.862 -0.000 -7.717) 14.152 2.749 ( -3.993 0.000 0.845) 4.082 2.764 ( 5.999 -0.000 0.337) 6.008 2.827 ( 1.709 -0.000 -4.450) 4.767 2.901 ( 4.485 -0.000 -3.340) 5.592 3.450 ( 2.145 -0.000 5.872) 6.252 3.494 ( -12.996 0.000 -3.642) 13.496 3.656 ( 3.151 -0.000 3.632) 4.809 3.823 ( -1.753 0.000 1.226) 2.139 4.274 ( -0.689 0.000 0.414) 0.804 4.325 ( 0.698 -0.000 2.049) 2.164 4.709 ( 4.128 -0.000 -9.396) 10.263 5.396 ( -1.224 0.000 -7.115) 7.220 5.970 ( -2.578 0.000 13.384) 13.630 6.817 ( -0.437 0.000 -1.999) 2.046 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 10.612 -1.253 7.427) 13.014 1.186 ( 7.790 -12.353 13.827) 20.111 1.681 ( 3.415 3.259 0.750) 4.780 1.869 ( -7.687 -1.834 -0.189) 7.905 1.998 ( -4.356 -1.801 1.848) 5.063 2.013 ( -9.181 -1.782 4.118) 10.219 2.295 ( 0.194 -0.220 -2.137) 2.157 2.330 ( -6.663 3.162 1.838) 7.601 2.531 ( 0.694 8.457 -10.155) 13.234 2.672 ( -0.571 1.623 -2.754) 3.247 2.745 ( -1.763 -2.038 -1.036) 2.887 2.885 ( 12.381 -0.720 -1.694) 12.517 2.964 ( 12.594 -2.396 -1.601) 12.919 3.039 ( 3.127 -7.679 -7.664) 11.291 3.278 ( -3.227 7.090 2.907) 8.314 3.533 ( -1.260 -3.662 1.246) 4.068 3.677 ( 2.499 1.740 3.562) 4.686 3.809 ( -2.184 -0.810 1.171) 2.607 4.240 ( -3.967 0.513 0.216) 4.006 4.330 ( -0.275 -0.368 3.428) 3.459 4.699 ( -0.267 3.864 -6.885) 7.900 5.394 ( -0.761 -1.369 -7.508) 7.670 5.926 ( -0.957 2.140 11.457) 11.694 6.843 ( -0.661 -3.401 -2.618) 4.343 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 7.555 -6.673 1.452) 10.184 1.431 ( 2.859 -4.042 7.089) 8.647 1.506 ( -10.827 2.304 3.704) 11.672 1.885 ( 0.431 -1.721 -0.759) 1.929 1.945 ( -6.825 -2.070 2.936) 7.712 2.002 ( -1.643 -2.281 2.036) 3.471 2.232 ( -4.259 -0.970 1.200) 4.530 2.302 ( 0.089 -0.304 -2.474) 2.494 2.387 ( 1.002 9.716 -7.393) 12.250 2.653 ( 0.989 1.293 -4.213) 4.517 2.777 ( -3.719 -6.615 1.146) 7.675 3.007 ( -1.305 1.907 -2.699) 3.553 3.073 ( 8.850 -1.001 -2.903) 9.368 3.197 ( 9.040 0.822 -2.122) 9.322 3.254 ( 8.803 -0.796 0.486) 8.852 3.554 ( -0.034 -0.354 -2.923) 2.945 3.669 ( 1.539 2.034 4.073) 4.805 3.793 ( -1.399 -0.505 2.789) 3.161 4.156 ( -7.368 0.970 0.182) 7.434 4.335 ( -0.685 -0.876 4.860) 4.985 4.604 ( -2.234 4.912 -3.951) 6.688 5.419 ( -0.268 -2.382 -7.086) 7.480 5.887 ( -0.178 1.754 8.864) 9.037 6.897 ( -0.300 -3.925 -3.545) 5.297 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -8.792 10.110 5.408) 14.448 1.300 ( 1.596 -2.175 1.513) 3.093 1.584 ( 2.253 -2.581 -3.234) 4.711 1.892 ( -2.848 -1.172 -1.638) 3.488 1.925 ( -0.745 -1.642 0.934) 2.030 2.042 ( -0.784 -5.384 2.228) 5.879 2.227 ( -2.486 -2.232 0.262) 3.351 2.281 ( 0.695 3.844 -1.249) 4.102 2.306 ( -0.009 -0.097 -2.988) 2.990 2.641 ( 0.765 1.893 -5.426) 5.797 2.860 ( -1.252 -5.783 -1.138) 6.025 2.950 ( -1.113 0.076 0.773) 1.357 3.068 ( 0.767 7.468 2.536) 7.924 3.347 ( 9.369 -0.701 -0.408) 9.404 3.364 ( 7.468 -0.957 -2.666) 7.987 3.528 ( 0.096 3.952 -7.349) 8.345 3.672 ( 0.952 -0.741 3.796) 3.983 3.810 ( 0.757 -2.100 3.627) 4.259 4.034 ( -8.759 0.986 0.354) 8.821 4.331 ( -1.387 0.003 4.270) 4.489 4.520 ( -0.844 2.364 -0.203) 2.519 5.458 ( 0.037 -2.345 -6.400) 6.816 5.864 ( -0.042 0.986 6.965) 7.034 6.956 ( 0.204 -3.381 -4.558) 5.678 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 12.631 7.181) 14.529 1.240 ( -0.000 10.947 -0.484) 10.958 1.617 ( -0.000 0.534 -5.757) 5.782 1.909 ( 0.000 -3.073 -4.033) 5.071 1.940 ( 0.000 -1.064 -0.456) 1.157 2.148 ( 0.000 -7.651 1.988) 7.905 2.233 ( 0.000 -0.837 0.548) 1.000 2.273 ( 0.000 -1.431 4.257) 4.491 2.306 ( -0.000 0.094 -3.416) 3.418 2.607 ( -0.000 2.702 -4.831) 5.535 2.865 ( -0.000 1.672 -4.022) 4.355 2.930 ( -0.000 6.874 2.422) 7.288 3.048 ( 0.000 -8.101 2.020) 8.349 3.332 ( -0.000 5.001 -2.911) 5.787 3.443 ( -0.000 5.657 -6.307) 8.472 3.506 ( 0.000 -3.757 2.682) 4.616 3.707 ( 0.000 -2.514 -1.426) 2.890 3.854 ( 0.000 -2.154 3.739) 4.315 3.950 ( -0.000 0.465 1.549) 1.617 4.311 ( -0.000 0.606 1.727) 1.830 4.503 ( -0.000 0.078 4.107) 4.108 5.488 ( 0.000 -1.151 -6.060) 6.169 5.855 ( -0.000 0.081 6.468) 6.468 7.005 ( 0.000 -2.303 -5.598) 6.053 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 8.807 -0.000 9.453) 12.920 1.140 ( 7.796 -0.000 14.124) 16.133 1.650 ( -14.841 0.000 5.680) 15.891 1.815 ( 5.594 -0.000 -0.593) 5.625 1.893 ( -7.265 0.000 2.614) 7.721 1.963 ( -0.750 0.000 -0.173) 0.770 2.266 ( -7.416 0.000 2.820) 7.934 2.296 ( 0.224 -0.000 -1.802) 1.816 2.588 ( -0.494 0.000 -9.433) 9.446 2.609 ( -4.772 0.000 2.151) 5.234 2.849 ( 2.766 -0.000 -11.661) 11.985 2.863 ( 1.540 -0.000 -4.071) 4.353 3.034 ( -1.092 0.000 -2.624) 2.842 3.129 ( 16.197 -0.000 -0.237) 16.199 3.364 ( 8.480 -0.000 1.596) 8.629 3.505 ( 1.302 -0.000 5.534) 5.685 3.714 ( 1.075 -0.000 4.617) 4.741 3.786 ( -0.886 0.000 -1.253) 1.534 4.180 ( -6.274 0.000 -0.257) 6.280 4.322 ( -0.559 0.000 3.555) 3.599 4.705 ( -3.411 0.000 -7.476) 8.217 5.375 ( -0.421 0.000 -8.566) 8.576 5.932 ( -0.755 0.000 11.608) 11.633 6.809 ( -0.180 0.000 -2.037) 2.045 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 5.480 -0.593 6.171) 8.274 1.345 ( 4.011 -9.877 11.064) 15.364 1.453 ( -8.653 5.136 6.968) 12.239 1.828 ( -4.142 -2.381 2.270) 5.289 1.880 ( 0.876 -0.482 -0.285) 1.039 1.966 ( -0.303 -1.027 0.465) 1.167 2.181 ( -3.583 0.356 2.182) 4.210 2.300 ( 0.109 -0.170 -1.901) 1.912 2.539 ( 0.147 6.417 -10.219) 12.067 2.607 ( -2.593 -5.565 2.811) 6.753 2.730 ( 0.222 5.957 -3.973) 7.164 2.986 ( -3.091 0.897 -2.525) 4.091 3.044 ( 1.449 -9.135 -10.269) 13.820 3.316 ( 12.127 -0.395 -0.249) 12.136 3.441 ( 6.180 4.669 5.438) 9.464 3.548 ( 2.950 -2.165 -0.119) 3.661 3.705 ( -0.314 1.290 5.256) 5.421 3.780 ( -0.128 0.016 -0.524) 0.539 4.085 ( -6.481 1.462 -0.223) 6.648 4.317 ( -0.457 -0.245 4.043) 4.076 4.634 ( -2.994 2.893 -6.152) 7.428 5.384 ( -0.141 -1.486 -8.417) 8.549 5.912 ( -0.221 1.492 10.381) 10.490 6.835 ( -0.104 -3.105 -2.460) 3.963 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.000 -4.834 2.191) 5.307 1.284 ( -0.000 8.721 6.881) 11.109 1.517 ( 0.000 -7.837 5.637) 9.654 1.846 ( 0.000 -2.285 1.375) 2.667 1.888 ( 0.000 -1.453 0.140) 1.459 1.983 ( 0.000 -1.681 1.419) 2.200 2.177 ( 0.000 -1.923 0.562) 2.004 2.303 ( 0.000 -0.212 -2.427) 2.436 2.400 ( -0.000 9.398 -6.985) 11.709 2.675 ( -0.000 1.899 -4.498) 4.882 2.715 ( 0.000 -9.004 2.775) 9.422 2.946 ( -0.000 1.255 -1.629) 2.056 3.152 ( 0.000 -1.227 -8.350) 8.440 3.393 ( -0.000 2.886 5.585) 6.287 3.421 ( 0.000 -1.062 -1.429) 1.781 3.582 ( -0.000 1.497 -5.602) 5.798 3.683 ( -0.000 1.076 6.662) 6.748 3.788 ( 0.000 -1.197 2.094) 2.412 4.001 ( -0.000 2.447 -0.177) 2.453 4.319 ( 0.000 -0.367 4.096) 4.113 4.561 ( -0.000 3.576 -3.580) 5.060 5.416 ( 0.000 -2.520 -7.304) 7.726 5.885 ( -0.000 1.594 8.527) 8.675 6.895 ( 0.000 -4.143 -3.439) 5.385 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 0.000 -0.000 8.071) 8.071 1.254 ( 0.000 -0.000 12.313) 12.313 1.440 ( 0.000 -0.000 8.489) 8.489 1.778 ( 0.000 -0.000 2.408) 2.408 1.889 ( 0.000 -0.000 -0.659) 0.659 1.955 ( 0.000 -0.000 -0.321) 0.321 2.158 ( 0.000 -0.000 3.328) 3.328 2.299 ( 0.000 -0.000 -1.644) 1.644 2.538 ( 0.000 -0.000 3.183) 3.183 2.583 ( 0.000 -0.000 -9.630) 9.630 2.880 ( 0.000 -0.000 -11.342) 11.342 2.884 ( 0.000 -0.000 -3.764) 3.764 2.974 ( 0.000 -0.000 -2.551) 2.551 3.412 ( 0.000 -0.000 -3.120) 3.120 3.487 ( -0.000 0.000 8.276) 8.276 3.576 ( 0.000 -0.000 -0.685) 0.685 3.706 ( 0.000 -0.000 6.916) 6.916 3.783 ( 0.000 -0.000 -2.248) 2.248 4.054 ( -0.000 0.000 -0.335) 0.335 4.314 ( 0.000 -0.000 4.031) 4.031 4.634 ( 0.000 -0.000 -6.907) 6.907 5.371 ( 0.000 -0.000 -9.167) 9.167 5.923 ( 0.000 -0.000 10.987) 10.987 6.807 ( 0.000 -0.000 -2.037) 2.037 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 0.000 14.659) 14.659 0.972 ( 0.000 0.000 21.750) 21.750 1.259 ( 0.000 0.000 26.760) 26.760 1.690 ( 0.000 0.000 -9.786) 9.786 2.151 ( 0.000 0.000 -7.311) 7.311 2.186 ( 0.000 0.000 -0.094) 0.094 2.190 ( 0.000 0.000 -5.708) 5.708 2.350 ( 0.000 0.000 -8.008) 8.008 2.509 ( 0.000 0.000 -7.066) 7.066 2.626 ( 0.000 0.000 -6.004) 6.004 2.728 ( 0.000 0.000 0.272) 0.272 2.771 ( 0.000 0.000 -1.172) 1.172 2.950 ( 0.000 0.000 3.243) 3.243 3.035 ( 0.000 0.000 4.717) 4.717 3.416 ( 0.000 0.000 -1.746) 1.746 3.746 ( 0.000 0.000 -4.947) 4.947 3.890 ( 0.000 0.000 6.693) 6.693 3.979 ( 0.000 0.000 3.818) 3.818 4.047 ( 0.000 0.000 1.344) 1.344 4.231 ( 0.000 0.000 -1.295) 1.295 4.399 ( 0.000 0.000 7.829) 7.829 5.280 ( 0.000 0.000 -9.017) 9.017 6.324 ( 0.000 0.000 6.325) 6.325 6.779 ( 0.000 0.000 -3.453) 3.453 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 14.890 -4.610 11.754) 19.522 0.896 ( 2.845 5.908 21.859) 22.822 1.419 ( 2.537 -12.069 20.354) 23.798 1.734 ( 3.297 -2.346 -9.155) 10.009 2.091 ( 2.379 5.934 -6.349) 9.010 2.194 ( 0.195 -0.235 -5.858) 5.866 2.245 ( 3.008 -1.766 1.773) 3.913 2.379 ( 0.863 -2.663 -8.694) 9.134 2.460 ( -2.418 3.263 -5.108) 6.526 2.583 ( -3.729 2.208 -4.026) 5.915 2.703 ( 1.578 3.451 -0.144) 3.797 2.733 ( -4.258 0.261 -1.406) 4.491 2.985 ( -2.636 -5.467 2.089) 6.419 3.043 ( -1.995 -1.837 3.129) 4.141 3.417 ( 2.203 1.980 -2.692) 4.003 3.641 ( -9.696 2.201 -0.715) 9.969 3.854 ( -3.442 4.084 3.145) 6.198 3.949 ( -2.979 -1.353 1.273) 3.510 4.105 ( 8.164 0.452 2.698) 8.610 4.293 ( 8.146 0.007 -1.623) 8.306 4.459 ( -0.720 -6.331 7.165) 9.588 5.286 ( -0.623 -1.097 -8.985) 9.073 6.252 ( -1.275 6.482 8.531) 10.790 6.807 ( -0.609 -2.914 -5.328) 6.103 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 4.080 -4.109 14.601) 15.707 1.063 ( 17.261 -5.656 7.870) 19.796 1.600 ( 2.629 -4.595 10.144) 11.442 1.817 ( 2.935 -2.152 -7.037) 7.922 2.042 ( 4.027 4.789 -4.207) 7.540 2.201 ( 0.287 -0.186 -6.071) 6.081 2.299 ( 3.247 0.565 1.372) 3.570 2.343 ( -4.004 3.407 0.011) 5.257 2.483 ( 5.323 -3.088 -5.296) 8.119 2.495 ( -0.980 3.685 -5.310) 6.538 2.655 ( -5.738 -1.598 2.698) 6.539 2.698 ( -0.986 0.168 -3.414) 3.558 3.010 ( -6.266 -3.220 -1.153) 7.139 3.057 ( -4.079 -6.249 1.653) 7.643 3.389 ( -0.804 3.636 -3.713) 5.259 3.489 ( -5.231 3.747 0.455) 6.451 3.735 ( -4.054 3.052 3.629) 6.239 3.941 ( -1.074 -0.524 0.093) 1.198 4.199 ( 7.626 0.760 2.537) 8.073 4.394 ( 7.333 0.414 -1.714) 7.542 4.538 ( -1.893 -4.953 6.668) 8.519 5.297 ( -1.083 -1.521 -9.000) 9.191 6.131 ( -0.919 5.907 10.107) 11.742 6.834 ( -1.197 -1.704 -7.224) 7.518 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 4.021 -10.321 6.246) 12.717 1.328 ( 10.274 -3.355 4.836) 11.841 1.616 ( 2.285 4.846 0.939) 5.439 1.856 ( 0.060 -0.164 -4.186) 4.190 2.057 ( 5.499 0.449 0.291) 5.525 2.196 ( -0.843 1.099 -5.325) 5.503 2.249 ( -3.923 0.430 1.322) 4.162 2.296 ( 0.508 3.565 1.890) 4.066 2.446 ( 0.734 2.817 -8.454) 8.942 2.555 ( 3.049 3.268 2.631) 5.186 2.672 ( -2.828 -7.288 0.852) 7.864 2.719 ( 1.165 -4.628 -5.178) 7.042 2.984 ( -4.174 -2.314 -3.267) 5.784 3.088 ( -5.819 -3.523 -1.889) 7.060 3.279 ( -4.576 2.704 0.812) 5.377 3.412 ( 0.967 3.747 -4.134) 5.662 3.676 ( -0.611 0.877 4.971) 5.085 3.935 ( -0.338 0.271 2.099) 2.144 4.265 ( 4.151 0.319 1.901) 4.577 4.451 ( 3.433 0.975 -0.148) 3.572 4.569 ( -1.442 -1.875 6.184) 6.621 5.306 ( -0.848 -1.106 -9.202) 9.307 6.052 ( -0.280 2.994 9.674) 10.131 6.837 ( -0.917 -0.507 -7.997) 8.066 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.000 -0.000 3.633) 3.633 1.354 ( -0.000 0.000 1.216) 1.216 1.601 ( 0.000 -0.000 -0.523) 0.523 1.846 ( -0.000 0.000 -2.685) 2.685 2.139 ( 0.000 -0.000 1.274) 1.274 2.170 ( -0.000 0.000 2.176) 2.176 2.187 ( 0.000 -0.000 -1.508) 1.508 2.260 ( 0.000 -0.000 1.838) 1.838 2.421 ( 0.000 -0.000 -10.681) 10.681 2.545 ( 0.000 -0.000 1.043) 1.043 2.711 ( -0.000 0.000 0.340) 0.340 2.809 ( 0.000 -0.000 -3.688) 3.688 3.001 ( 0.000 -0.000 -3.944) 3.944 3.017 ( -0.000 0.000 -3.781) 3.781 3.244 ( 0.000 0.000 1.655) 1.655 3.383 ( 0.000 -0.000 -5.213) 5.213 3.670 ( 0.000 0.000 5.934) 5.934 3.929 ( 0.000 -0.000 3.332) 3.332 4.290 ( 0.000 0.000 1.504) 1.504 4.461 ( 0.000 -0.000 1.137) 1.137 4.574 ( 0.000 -0.000 5.668) 5.668 5.310 ( 0.000 0.000 -9.353) 9.353 6.027 ( 0.000 0.000 9.249) 9.249 6.834 ( 0.000 -0.000 -8.201) 8.201 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 18.292 -0.000 9.462) 20.595 1.026 ( 4.267 -0.000 20.335) 20.778 1.353 ( 8.048 -0.000 22.872) 24.246 1.770 ( 4.786 -0.000 -8.467) 9.726 2.195 ( 0.443 -0.000 -5.449) 5.467 2.224 ( 5.685 -0.000 -8.285) 10.048 2.263 ( 5.952 -0.000 -0.569) 5.979 2.349 ( -0.204 0.000 -6.699) 6.702 2.458 ( -4.146 0.000 -5.127) 6.594 2.501 ( -9.138 0.000 2.138) 9.385 2.723 ( -1.991 0.000 -2.304) 3.045 2.731 ( 1.475 -0.000 -3.951) 4.217 2.895 ( -3.823 0.000 2.759) 4.714 2.977 ( -6.496 0.000 4.004) 7.631 3.465 ( 1.698 -0.000 -5.382) 5.643 3.554 ( -6.143 0.000 0.795) 6.195 3.818 ( -7.369 0.000 3.096) 7.993 3.899 ( -1.395 0.000 -0.645) 1.536 4.218 ( 7.983 -0.000 3.021) 8.535 4.393 ( -0.400 0.000 7.349) 7.360 4.409 ( 8.774 -0.000 -1.573) 8.914 5.266 ( -1.131 0.000 -8.962) 9.033 6.282 ( -2.854 0.000 7.898) 8.398 6.771 ( -0.572 0.000 -3.586) 3.631 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 6.741 5.317 18.848) 20.711 1.207 ( 14.598 -3.827 8.006) 17.083 1.555 ( 8.021 -7.079 14.253) 17.821 1.831 ( 2.901 -0.888 -6.406) 7.088 2.200 ( 2.283 3.381 -6.019) 7.272 2.205 ( 3.219 3.197 -6.031) 7.547 2.296 ( -8.244 1.828 0.286) 8.449 2.363 ( 2.208 0.376 0.361) 2.269 2.433 ( -7.802 -3.858 1.324) 8.804 2.476 ( 7.553 -4.325 -7.603) 11.557 2.646 ( 1.659 4.744 -2.869) 5.787 2.752 ( -0.154 3.747 -0.919) 3.861 2.874 ( -5.040 -4.188 -1.324) 6.686 2.912 ( -5.404 -4.486 2.226) 7.367 3.417 ( -4.409 4.180 -3.747) 7.138 3.503 ( -0.632 1.243 -2.246) 2.644 3.736 ( -1.758 1.810 4.600) 5.247 3.898 ( -2.033 -2.057 -0.769) 2.993 4.289 ( 4.069 0.793 2.865) 5.039 4.422 ( -0.453 -3.432 6.173) 7.078 4.507 ( 5.718 -0.112 -2.111) 6.097 5.258 ( -1.483 -1.131 -8.956) 9.149 6.202 ( -2.240 4.664 9.579) 10.887 6.785 ( -0.965 -2.203 -4.865) 5.427 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 7.400 -1.888 12.304) 14.481 1.415 ( 9.333 -2.068 5.348) 10.954 1.683 ( 2.022 0.340 4.251) 4.720 1.859 ( 0.375 -0.044 -3.080) 3.103 2.155 ( -1.649 2.329 0.838) 2.974 2.175 ( -2.356 2.137 -2.426) 4.001 2.212 ( 0.687 0.148 -5.357) 5.403 2.335 ( -5.257 2.172 3.877) 6.884 2.406 ( -6.295 -4.370 2.517) 8.066 2.513 ( -1.686 4.114 -6.062) 7.518 2.695 ( 4.571 -0.428 -1.546) 4.845 2.756 ( 12.729 -2.033 -4.485) 13.649 2.912 ( -0.010 -3.404 -3.293) 4.737 2.961 ( -1.713 -5.819 -2.614) 6.605 3.278 ( -4.532 4.236 0.647) 6.237 3.468 ( -0.263 2.764 -5.037) 5.752 3.710 ( 1.722 1.966 4.905) 5.558 3.907 ( -1.812 -1.845 1.211) 2.855 4.296 ( -0.554 0.854 2.516) 2.714 4.464 ( -0.765 -2.300 5.128) 5.672 4.549 ( 1.585 0.393 -0.869) 1.849 5.267 ( -1.130 -2.029 -9.124) 9.414 6.106 ( -0.963 4.359 9.977) 10.931 6.806 ( -0.852 -1.795 -6.436) 6.736 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 5.829 -5.968 5.702) 10.104 1.456 ( 1.824 6.536 2.618) 7.273 1.600 ( -6.507 5.004 0.419) 8.219 1.859 ( 0.995 0.452 -1.907) 2.198 2.107 ( -5.151 -0.523 1.932) 5.526 2.162 ( -2.185 -0.511 4.784) 5.284 2.193 ( -0.402 1.570 -2.273) 2.791 2.233 ( -0.491 -0.321 -1.326) 1.450 2.407 ( -6.656 -5.381 2.483) 8.912 2.450 ( 0.067 2.384 -9.918) 10.200 2.799 ( 6.646 -0.785 -3.652) 7.623 2.849 ( 1.257 2.510 -5.002) 5.736 3.024 ( 2.348 -1.308 -3.193) 4.174 3.039 ( 10.383 -4.211 -3.691) 11.797 3.225 ( 1.773 -0.566 4.386) 4.764 3.408 ( -0.963 3.497 -5.099) 6.258 3.705 ( 2.008 1.959 5.021) 5.752 3.906 ( -1.940 -1.154 3.081) 3.819 4.254 ( -4.889 -0.004 1.854) 5.229 4.462 ( -1.787 0.910 1.812) 2.702 4.559 ( -0.058 -1.424 3.820) 4.077 5.292 ( -0.234 -1.974 -9.311) 9.521 6.044 ( -0.312 2.315 9.424) 9.709 6.823 ( -0.092 -1.228 -7.600) 7.699 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.851 10.674 3.225) 11.183 1.291 ( -8.404 8.419 6.185) 13.407 1.507 ( -0.122 -5.093 -0.862) 5.167 1.859 ( -0.593 0.523 -3.702) 3.786 2.004 ( -5.018 1.741 2.892) 6.048 2.182 ( 0.262 -2.821 -2.352) 3.682 2.221 ( -1.201 -2.793 -1.057) 3.218 2.264 ( 1.515 -1.880 1.383) 2.782 2.408 ( -5.335 -4.657 3.116) 7.737 2.426 ( 0.092 0.756 -10.652) 10.679 2.761 ( -2.447 3.836 -8.244) 9.416 2.867 ( 6.166 4.737 -1.090) 7.852 3.072 ( 3.708 -0.114 -1.664) 4.066 3.217 ( 8.968 0.835 -1.541) 9.138 3.309 ( 5.890 -1.167 2.115) 6.366 3.358 ( 1.260 -0.921 -1.085) 1.901 3.695 ( 1.363 1.201 3.528) 3.968 3.911 ( -0.796 -1.902 2.609) 3.325 4.176 ( -8.269 -0.737 1.908) 8.519 4.400 ( -4.507 1.346 -0.227) 4.709 4.594 ( 1.426 -1.342 6.219) 6.520 5.318 ( 0.485 -0.842 -9.246) 9.297 6.025 ( -0.091 -0.359 9.293) 9.300 6.843 ( 0.592 -0.817 -8.379) 8.440 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -10.253 9.930 10.279) 17.589 1.031 ( -1.011 13.070 6.770) 14.754 1.602 ( 0.552 -2.673 2.853) 3.948 1.823 ( -1.857 1.897 -6.549) 7.067 1.955 ( -2.083 -1.340 -0.723) 2.579 2.202 ( 0.043 0.110 -6.160) 6.161 2.252 ( -1.626 -1.449 1.531) 2.662 2.314 ( 0.240 -4.325 0.266) 4.340 2.409 ( -1.892 -1.097 -5.591) 6.004 2.465 ( 1.000 -4.845 1.114) 5.071 2.678 ( -1.367 3.498 -9.674) 10.378 2.835 ( 4.105 6.168 1.183) 7.503 3.104 ( 2.015 1.001 -1.090) 2.501 3.209 ( 2.930 6.918 2.350) 7.872 3.330 ( -1.227 -2.263 -3.077) 4.012 3.538 ( 11.861 -3.829 1.824) 12.597 3.723 ( 0.572 -2.939 2.254) 3.748 3.941 ( 0.786 -1.651 2.079) 2.768 4.081 ( -8.313 -1.048 2.674) 8.795 4.315 ( -5.254 1.402 -1.950) 5.777 4.616 ( 1.394 1.461 6.410) 6.721 5.326 ( 0.551 0.625 -9.092) 9.130 6.057 ( 0.119 -3.691 9.914) 10.579 6.860 ( 0.643 -0.014 -8.597) 8.621 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 9.330 12.991) 15.994 0.867 ( -0.000 5.107 15.745) 16.552 1.570 ( -0.000 6.858 11.683) 13.547 1.763 ( -0.000 3.436 -8.585) 9.247 1.992 ( 0.000 -4.477 -4.229) 6.159 2.197 ( -0.000 0.321 -6.294) 6.302 2.243 ( -0.000 0.461 2.622) 2.662 2.382 ( 0.000 -2.177 -3.792) 4.373 2.421 ( 0.000 -2.553 -6.243) 6.745 2.576 ( 0.000 -6.834 4.046) 7.942 2.615 ( -0.000 2.061 -9.676) 9.893 2.792 ( -0.000 2.709 -0.958) 2.873 3.088 ( -0.000 2.375 1.051) 2.597 3.110 ( -0.000 7.310 1.813) 7.531 3.364 ( 0.000 -2.841 -1.427) 3.179 3.687 ( 0.000 -2.350 -4.294) 4.895 3.787 ( 0.000 -5.421 6.675) 8.599 3.976 ( 0.000 -0.857 3.318) 3.427 4.034 ( 0.000 -0.947 2.634) 2.799 4.247 ( -0.000 1.548 -3.474) 3.803 4.569 ( -0.000 5.542 6.357) 8.434 5.312 ( -0.000 1.459 -9.019) 9.136 6.144 ( 0.000 -6.770 10.106) 12.164 6.852 ( -0.000 1.684 -7.783) 7.963 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 7.096 -0.000 16.878) 18.309 1.286 ( 9.398 -0.000 14.832) 17.559 1.629 ( 10.744 -0.000 8.211) 13.522 1.852 ( 1.066 -0.000 -4.961) 5.074 2.183 ( -10.985 0.000 2.462) 11.257 2.193 ( -5.319 0.000 0.517) 5.344 2.229 ( -4.301 0.000 -2.217) 4.839 2.358 ( -0.263 0.000 -6.974) 6.979 2.451 ( 8.099 -0.000 -8.654) 11.852 2.525 ( 3.793 -0.000 0.260) 3.801 2.718 ( 0.393 -0.000 -5.329) 5.343 2.781 ( -4.501 0.000 2.112) 4.972 2.790 ( 0.744 -0.000 1.857) 2.001 2.833 ( 7.066 -0.000 -3.218) 7.765 3.385 ( -6.898 0.000 -5.417) 8.771 3.510 ( 0.764 -0.000 -0.753) 1.073 3.751 ( 1.602 -0.000 3.997) 4.306 3.849 ( -2.187 0.000 0.324) 2.210 4.313 ( -0.850 0.000 3.881) 3.973 4.400 ( 0.950 -0.000 5.323) 5.408 4.565 ( 2.922 -0.000 -4.548) 5.406 5.227 ( -1.790 0.000 -9.008) 9.184 6.209 ( -2.523 0.000 9.665) 9.989 6.756 ( -0.541 0.000 -3.810) 3.849 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 8.027 4.815 15.229) 17.876 1.464 ( 7.262 -5.244 11.246) 14.377 1.721 ( 2.077 2.338 3.567) 4.744 1.853 ( -0.781 -0.882 -1.223) 1.698 2.047 ( -8.207 -0.703 3.211) 8.841 2.129 ( -9.117 -4.755 5.537) 11.678 2.222 ( 0.612 0.317 -4.926) 4.974 2.313 ( 0.119 4.333 -6.147) 7.522 2.413 ( -4.141 6.018 1.937) 7.558 2.538 ( -0.065 1.483 -7.802) 7.942 2.732 ( 0.301 -1.879 -2.172) 2.888 2.796 ( 1.266 -5.736 -4.962) 7.689 2.924 ( 13.227 -2.116 -0.638) 13.410 2.936 ( 5.761 -0.548 -3.566) 6.798 3.298 ( -0.541 2.460 -0.934) 2.687 3.507 ( 0.707 1.897 -3.029) 3.643 3.763 ( 2.061 1.479 3.480) 4.307 3.846 ( -1.913 -2.266 1.568) 3.354 4.278 ( -4.201 0.656 3.644) 5.600 4.421 ( 0.007 -1.698 5.347) 5.610 4.570 ( -0.917 0.975 -4.820) 5.002 5.219 ( -1.394 -1.676 -9.173) 9.428 6.154 ( -1.443 3.156 10.077) 10.657 6.766 ( -0.459 -1.769 -4.636) 4.983 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 6.989 -0.282 9.912) 12.131 1.562 ( -0.064 4.949 5.353) 7.291 1.603 ( -3.574 3.289 4.972) 6.950 1.871 ( 0.364 -0.320 -0.562) 0.742 2.003 ( -4.998 -3.261 2.700) 6.551 2.095 ( -6.006 -1.639 6.070) 8.695 2.216 ( 0.180 1.202 -4.819) 4.970 2.252 ( -0.939 1.896 -1.728) 2.731 2.293 ( -2.399 0.971 1.007) 2.777 2.502 ( 0.789 3.051 -9.472) 9.982 2.773 ( -1.816 -3.506 -2.329) 4.584 2.903 ( 2.688 -2.445 -8.611) 9.346 2.973 ( -1.582 -3.236 -2.703) 4.503 3.141 ( 13.954 -2.651 -1.566) 14.289 3.332 ( 10.236 2.299 1.819) 10.648 3.469 ( 1.127 3.975 -2.685) 4.928 3.760 ( 1.522 1.758 3.498) 4.200 3.852 ( -2.393 -1.786 2.472) 3.876 4.186 ( -7.355 1.467 2.984) 8.072 4.437 ( -2.143 -0.551 3.456) 4.104 4.535 ( -1.527 -0.392 -0.910) 1.820 5.246 ( -0.499 -2.931 -9.316) 9.779 6.087 ( -0.531 3.410 9.804) 10.394 6.794 ( -0.115 -2.080 -6.108) 6.454 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -1.775 6.353 7.671) 10.117 1.376 ( -1.621 2.060 6.061) 6.603 1.532 ( 1.563 7.322 -0.781) 7.527 1.855 ( -1.718 0.930 -2.122) 2.885 1.977 ( -2.805 0.528 4.418) 5.259 2.095 ( -0.966 -5.007 2.804) 5.819 2.208 ( 0.291 0.073 -4.782) 4.791 2.234 ( -1.896 -1.367 -0.871) 2.494 2.304 ( -0.206 -3.183 3.115) 4.459 2.464 ( 0.487 2.838 -10.679) 11.061 2.770 ( -1.771 0.840 -6.807) 7.083 2.957 ( 3.155 -0.903 -4.718) 5.747 3.025 ( -2.151 -4.629 -1.728) 5.389 3.309 ( 4.837 -0.647 -6.055) 7.776 3.416 ( 4.390 5.678 5.300) 8.922 3.445 ( 10.580 -0.128 2.260) 10.820 3.732 ( -0.663 2.721 2.153) 3.532 3.865 ( -0.672 -2.790 1.565) 3.269 4.064 ( -7.943 0.796 2.954) 8.512 4.377 ( -3.559 2.011 -0.209) 4.093 4.567 ( 0.468 -3.135 4.803) 5.754 5.291 ( 0.073 -2.728 -9.251) 9.645 6.038 ( -0.151 2.006 9.312) 9.527 6.827 ( 0.190 -1.793 -7.576) 7.788 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.000 11.324 10.481) 15.430 1.256 ( -0.000 13.899 2.970) 14.213 1.541 ( 0.000 -4.835 -0.879) 4.915 1.827 ( -0.000 0.641 -4.012) 4.063 1.944 ( -0.000 1.136 1.675) 2.024 2.187 ( 0.000 -5.979 1.760) 6.233 2.206 ( -0.000 0.296 -6.035) 6.042 2.249 ( 0.000 -2.219 0.842) 2.374 2.371 ( 0.000 -4.545 5.256) 6.949 2.428 ( -0.000 1.393 -10.994) 11.082 2.725 ( -0.000 3.024 -9.270) 9.751 2.954 ( -0.000 4.618 -3.201) 5.619 3.083 ( 0.000 -4.104 1.166) 4.266 3.314 ( -0.000 0.895 -5.537) 5.609 3.342 ( -0.000 6.797 5.190) 8.552 3.599 ( 0.000 -5.238 5.953) 7.929 3.669 ( -0.000 1.995 -1.931) 2.777 3.915 ( 0.000 -2.901 1.639) 3.332 3.999 ( 0.000 -0.485 3.247) 3.283 4.315 ( -0.000 2.401 -1.105) 2.644 4.617 ( 0.000 -2.096 6.135) 6.483 5.325 ( 0.000 -1.216 -9.145) 9.226 6.024 ( 0.000 -0.521 9.335) 9.349 6.853 ( 0.000 -1.175 -8.561) 8.641 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 6.451 -0.000 13.445) 14.913 1.478 ( 5.997 -0.000 16.305) 17.373 1.772 ( -7.681 0.000 4.481) 8.892 1.811 ( 3.902 -0.000 0.791) 3.981 1.971 ( -7.355 0.000 4.620) 8.686 1.975 ( -2.932 0.000 1.939) 3.515 2.233 ( 0.633 -0.000 -4.325) 4.372 2.331 ( -3.087 0.000 -0.375) 3.109 2.404 ( -4.591 0.000 -3.370) 5.695 2.587 ( 2.787 -0.000 -10.897) 11.248 2.674 ( -3.531 0.000 2.196) 4.158 2.752 ( 1.688 -0.000 -6.759) 6.967 2.966 ( -1.581 0.000 -3.544) 3.880 3.100 ( 14.964 -0.000 -2.188) 15.123 3.372 ( 9.406 -0.000 -0.407) 9.415 3.540 ( 1.826 -0.000 -2.610) 3.185 3.797 ( -2.284 0.000 1.556) 2.764 3.806 ( 1.877 -0.000 3.310) 3.805 4.219 ( -5.886 0.000 4.415) 7.358 4.408 ( -0.039 0.000 4.915) 4.915 4.549 ( -3.662 0.000 -6.651) 7.592 5.188 ( -1.140 0.000 -9.369) 9.438 6.164 ( -1.127 0.000 10.204) 10.266 6.747 ( -0.200 0.000 -3.920) 3.925 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 4.363 4.055 12.476) 13.825 1.598 ( 2.854 -4.052 12.212) 13.180 1.620 ( -4.724 6.405 7.874) 11.196 1.860 ( 0.454 -1.463 -0.204) 1.545 1.905 ( -3.761 -1.205 3.423) 5.226 1.996 ( -1.429 -3.799 2.739) 4.897 2.235 ( 0.285 0.662 -4.252) 4.313 2.251 ( -3.430 2.924 4.322) 6.245 2.342 ( -0.222 3.670 -7.583) 8.427 2.568 ( 1.034 3.835 -9.494) 10.291 2.678 ( -1.938 -4.499 2.228) 5.382 2.838 ( 1.133 -6.355 -9.215) 11.251 2.928 ( -2.658 0.081 -2.649) 3.753 3.265 ( 8.871 -0.960 -4.371) 9.936 3.489 ( 8.570 1.391 -0.766) 8.715 3.559 ( 4.477 2.269 0.973) 5.113 3.773 ( -2.425 -1.328 0.520) 2.814 3.815 ( 0.003 0.856 3.142) 3.256 4.129 ( -5.625 2.028 4.758) 7.641 4.408 ( -1.123 -0.016 3.879) 4.039 4.502 ( -2.551 -0.572 -4.820) 5.483 5.196 ( -0.450 -2.214 -9.488) 9.753 6.131 ( -0.437 2.562 10.143) 10.471 6.760 ( -0.069 -1.759 -4.579) 4.905 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.000 0.064 8.645) 8.645 1.457 ( -0.000 9.182 8.892) 12.782 1.639 ( -0.000 2.501 5.649) 6.178 1.858 ( -0.000 1.025 -1.033) 1.455 1.931 ( 0.000 -3.789 4.277) 5.714 2.034 ( 0.000 -2.214 3.578) 4.208 2.198 ( -0.000 0.280 1.690) 1.713 2.223 ( -0.000 0.916 -5.188) 5.268 2.294 ( -0.000 1.541 -2.453) 2.896 2.516 ( -0.000 3.262 -9.786) 10.316 2.740 ( 0.000 -3.465 -1.823) 3.916 2.928 ( 0.000 -2.692 0.768) 2.800 2.940 ( 0.000 -4.895 -10.640) 11.712 3.332 ( 0.000 -0.641 -7.090) 7.119 3.525 ( -0.000 0.816 0.805) 1.146 3.541 ( -0.000 4.949 6.020) 7.793 3.777 ( -0.000 3.225 1.950) 3.769 3.802 ( 0.000 -3.767 -0.727) 3.836 4.041 ( -0.000 2.941 4.837) 5.661 4.381 ( -0.000 1.416 0.212) 1.431 4.520 ( 0.000 -2.695 1.675) 3.173 5.240 ( 0.000 -3.353 -9.371) 9.953 6.080 ( -0.000 3.158 9.739) 10.238 6.794 ( 0.000 -2.273 -6.062) 6.474 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -0.000 0.000 12.066) 12.066 1.562 ( 0.000 -0.000 16.043) 16.043 1.645 ( 0.000 -0.000 9.722) 9.722 1.841 ( 0.000 -0.000 1.630) 1.630 1.884 ( 0.000 -0.000 2.100) 2.100 1.952 ( 0.000 -0.000 0.294) 0.294 2.242 ( 0.000 -0.000 -3.901) 3.901 2.256 ( -0.000 0.000 6.002) 6.002 2.371 ( 0.000 -0.000 -9.603) 9.603 2.620 ( 0.000 -0.000 3.985) 3.985 2.626 ( -0.000 0.000 -11.909) 11.909 2.776 ( 0.000 -0.000 -6.706) 6.706 2.910 ( 0.000 -0.000 -3.138) 3.138 3.315 ( 0.000 -0.000 -6.127) 6.127 3.563 ( 0.000 -0.000 -0.446) 0.446 3.621 ( 0.000 -0.000 3.965) 3.965 3.722 ( -0.000 0.000 -3.366) 3.366 3.829 ( 0.000 -0.000 3.943) 3.943 4.112 ( -0.000 0.000 5.803) 5.803 4.408 ( 0.000 -0.000 5.075) 5.075 4.471 ( 0.000 -0.000 -7.762) 7.762 5.174 ( 0.000 -0.000 -9.621) 9.621 6.150 ( 0.000 -0.000 10.276) 10.276 6.744 ( 0.000 -0.000 -3.938) 3.938 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 0.000 0.000 14.396) 14.396 1.396 ( 0.000 0.000 18.783) 18.783 1.465 ( 0.000 0.000 -11.783) 11.783 1.745 ( 0.000 0.000 18.712) 18.712 2.011 ( 0.000 0.000 -5.142) 5.142 2.034 ( 0.000 0.000 -8.634) 8.634 2.062 ( 0.000 0.000 -7.465) 7.465 2.338 ( 0.000 0.000 3.298) 3.298 2.343 ( 0.000 0.000 -9.050) 9.050 2.514 ( 0.000 0.000 -4.871) 4.871 2.735 ( 0.000 0.000 0.252) 0.252 2.750 ( 0.000 0.000 -0.815) 0.815 3.066 ( 0.000 0.000 8.359) 8.359 3.139 ( 0.000 0.000 5.242) 5.242 3.351 ( 0.000 0.000 -4.213) 4.213 3.568 ( 0.000 0.000 -11.779) 11.779 4.007 ( 0.000 0.000 4.257) 4.257 4.046 ( 0.000 0.000 2.233) 2.233 4.071 ( 0.000 0.000 1.947) 1.947 4.190 ( 0.000 0.000 -2.581) 2.581 4.620 ( 0.000 0.000 11.817) 11.817 5.081 ( 0.000 0.000 -10.012) 10.012 6.457 ( 0.000 0.000 6.288) 6.288 6.693 ( 0.000 0.000 -4.772) 4.772 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 9.969 -4.131 12.702) 16.667 1.339 ( 1.441 6.309 19.989) 21.011 1.522 ( 4.623 -3.004 -11.034) 12.334 1.783 ( 1.198 -1.468 12.951) 13.089 1.986 ( 2.151 2.383 -2.656) 4.166 2.036 ( 0.429 -0.066 -8.053) 8.065 2.145 ( 2.383 -6.034 -8.945) 11.050 2.301 ( -1.200 2.795 -6.596) 7.264 2.349 ( 2.045 1.215 1.304) 2.712 2.497 ( -0.112 2.183 -4.004) 4.561 2.714 ( -1.678 2.181 0.262) 2.765 2.725 ( -3.174 -1.351 0.194) 3.455 3.081 ( -3.705 -3.929 7.377) 9.142 3.130 ( -2.139 -0.736 5.032) 5.517 3.342 ( 0.233 1.646 -4.273) 4.585 3.539 ( -4.561 -0.005 -8.680) 9.805 3.916 ( -5.998 1.817 2.499) 6.747 3.966 ( -7.764 -0.049 0.362) 7.772 4.164 ( 9.564 0.843 2.976) 10.051 4.262 ( 9.258 1.076 -1.576) 9.453 4.650 ( -0.873 -3.891 10.467) 11.201 5.087 ( -0.672 -1.166 -9.940) 10.031 6.415 ( -0.835 4.001 7.355) 8.415 6.692 ( -0.526 -0.059 -5.869) 5.893 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 11.127 -4.840 10.600) 16.112 1.284 ( 3.973 2.773 17.413) 18.074 1.647 ( 5.086 -3.752 -8.861) 10.884 1.764 ( 0.962 5.748 3.801) 6.958 2.009 ( 4.072 -0.414 1.037) 4.223 2.052 ( 0.818 -0.845 -6.131) 6.243 2.225 ( -0.794 2.757 -8.011) 8.509 2.304 ( 3.303 -6.235 -9.830) 12.100 2.359 ( 4.006 1.532 2.195) 4.818 2.437 ( -0.381 4.414 -1.281) 4.612 2.662 ( 0.040 2.713 0.318) 2.732 2.710 ( -4.787 -2.919 0.389) 5.620 3.035 ( -8.323 -0.321 3.220) 8.930 3.130 ( -7.204 -4.520 3.855) 9.337 3.307 ( -0.269 1.735 -2.487) 3.044 3.458 ( -5.483 1.718 -3.299) 6.626 3.821 ( -3.212 1.683 3.752) 5.218 3.926 ( -1.895 -2.325 -1.596) 3.398 4.256 ( 7.710 1.353 2.828) 8.323 4.356 ( 7.892 1.007 -1.895) 8.178 4.698 ( -1.857 -3.640 8.566) 9.491 5.097 ( -1.232 -1.408 -9.927) 10.102 6.329 ( -0.879 4.739 9.005) 10.214 6.678 ( -0.833 0.619 -7.758) 7.827 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 3.119 -2.423 13.098) 13.681 1.453 ( 7.016 -2.849 7.043) 10.341 1.642 ( 0.547 7.009 0.730) 7.068 1.755 ( 3.025 -1.388 -5.519) 6.445 2.053 ( 0.525 0.051 -5.611) 5.636 2.115 ( 4.760 -3.303 3.243) 6.640 2.182 ( 0.424 1.030 -8.304) 8.378 2.310 ( -3.779 1.849 0.250) 4.214 2.375 ( 3.463 3.926 1.346) 5.405 2.521 ( 9.893 -4.722 -8.051) 13.600 2.613 ( -0.140 4.032 0.985) 4.153 2.690 ( -5.859 -3.101 -1.149) 6.728 2.939 ( -7.233 -1.417 -0.682) 7.402 3.041 ( -10.411 1.001 -3.398) 10.997 3.297 ( -0.928 -0.875 1.859) 2.254 3.369 ( -2.565 2.409 -0.970) 3.650 3.803 ( 0.500 -1.018 6.412) 6.512 3.958 ( 0.433 -1.828 -0.185) 1.887 4.312 ( 4.143 0.964 2.510) 4.939 4.420 ( 4.375 0.776 -2.246) 4.979 4.715 ( -1.785 -1.574 7.680) 8.040 5.100 ( -1.077 -0.840 -10.215) 10.306 6.257 ( -0.438 2.927 9.879) 10.313 6.657 ( -0.607 0.675 -9.089) 9.134 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 -0.000 8.279) 8.279 1.441 ( -0.000 0.000 6.711) 6.711 1.621 ( 0.000 -0.000 1.756) 1.756 1.781 ( -0.000 0.000 -3.913) 3.913 2.050 ( -0.000 0.000 -5.720) 5.720 2.175 ( -0.000 0.000 -10.701) 10.701 2.234 ( 0.000 -0.000 2.305) 2.305 2.238 ( -0.000 0.000 3.589) 3.589 2.356 ( 0.000 -0.000 6.216) 6.216 2.557 ( 0.000 -0.000 0.193) 0.193 2.658 ( 0.000 -0.000 -4.732) 4.732 2.684 ( -0.000 0.000 -7.756) 7.756 2.915 ( 0.000 -0.000 -3.326) 3.326 2.918 ( -0.000 0.000 -3.952) 3.952 3.300 ( 0.000 0.000 2.085) 2.085 3.331 ( 0.000 -0.000 -0.654) 0.654 3.824 ( 0.000 0.000 7.852) 7.852 3.977 ( 0.000 -0.000 0.994) 0.994 4.330 ( 0.000 0.000 2.300) 2.300 4.441 ( 0.000 -0.000 -2.269) 2.269 4.715 ( 0.000 -0.000 7.469) 7.469 5.100 ( 0.000 0.000 -10.449) 10.449 6.230 ( 0.000 0.000 10.081) 10.081 6.647 ( 0.000 -0.000 -9.539) 9.539 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 14.872 -0.000 10.037) 17.942 1.427 ( 2.391 -0.000 17.297) 17.462 1.580 ( 7.478 -0.000 -9.110) 11.786 1.788 ( 3.224 -0.000 16.995) 17.298 2.045 ( 0.915 -0.000 -8.365) 8.415 2.071 ( 4.694 -0.000 -5.505) 7.234 2.115 ( 3.971 -0.000 -7.557) 8.537 2.306 ( -1.699 0.000 -5.430) 5.689 2.394 ( 3.375 -0.000 1.468) 3.680 2.509 ( -1.742 0.000 -1.466) 2.277 2.677 ( -2.390 0.000 -1.183) 2.667 2.685 ( -4.028 0.000 -1.263) 4.222 2.992 ( -5.236 0.000 6.847) 8.619 3.072 ( -6.860 0.000 4.691) 8.311 3.357 ( -0.537 0.000 -4.763) 4.793 3.483 ( -3.980 0.000 -7.682) 8.652 3.869 ( -6.334 0.000 1.371) 6.480 3.871 ( -3.284 0.000 -0.670) 3.352 4.286 ( 7.990 -0.000 3.243) 8.623 4.381 ( 7.759 -0.000 -1.398) 7.884 4.602 ( -1.254 0.000 11.532) 11.600 5.066 ( -1.192 0.000 -10.140) 10.210 6.433 ( -1.677 0.000 6.772) 6.977 6.681 ( -0.809 0.000 -4.968) 5.033 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 12.175 -1.193 8.869) 15.110 1.415 ( 5.023 4.711 16.458) 17.840 1.677 ( 5.752 -0.954 -7.041) 9.142 1.841 ( 2.944 0.470 10.063) 10.496 2.057 ( 1.193 0.025 -7.486) 7.580 2.090 ( 5.514 2.888 -2.867) 6.853 2.235 ( 2.926 -4.912 -8.444) 10.198 2.259 ( -2.842 1.814 -4.634) 5.731 2.445 ( 5.592 0.885 1.531) 5.865 2.470 ( -2.563 -0.943 1.171) 2.972 2.610 ( -2.642 1.499 0.033) 3.037 2.700 ( 1.961 -0.373 -3.159) 3.737 2.918 ( -9.226 0.367 4.365) 10.214 2.980 ( -7.601 -2.742 3.641) 8.863 3.321 ( -2.391 1.659 -3.602) 4.631 3.438 ( -1.992 1.170 -4.994) 5.502 3.807 ( -1.851 0.731 2.141) 2.923 3.863 ( -1.217 -2.469 -1.870) 3.327 4.356 ( 4.492 1.149 3.220) 5.645 4.453 ( 4.789 0.807 -1.576) 5.106 4.615 ( -1.661 -3.283 10.059) 10.711 5.057 ( -1.588 -1.119 -10.164) 10.348 6.382 ( -1.594 3.306 7.878) 8.691 6.671 ( -0.918 0.011 -5.994) 6.064 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 5.132 3.818 16.135) 17.357 1.522 ( 7.962 -0.693 5.278) 9.577 1.719 ( 0.476 2.330 -2.101) 3.174 1.828 ( 3.020 4.000 0.203) 5.016 2.068 ( 0.812 0.645 -6.430) 6.513 2.132 ( 3.316 -0.885 -0.267) 3.442 2.198 ( -2.405 0.509 -0.955) 2.637 2.272 ( -1.986 0.406 -5.539) 5.898 2.445 ( -2.050 -1.257 1.202) 2.688 2.542 ( -5.654 1.456 5.514) 8.031 2.578 ( 5.657 -1.861 -6.682) 8.951 2.706 ( 4.750 1.995 -1.749) 5.441 2.848 ( -1.032 -2.147 -1.149) 2.645 2.939 ( -4.777 -1.460 -2.012) 5.385 3.280 ( -0.941 -0.103 0.962) 1.350 3.392 ( -0.525 2.430 -2.908) 3.826 3.799 ( 0.697 -0.360 3.626) 3.710 3.909 ( -0.377 -3.701 -1.142) 3.892 4.362 ( 0.199 1.766 3.477) 3.905 4.476 ( 1.263 1.197 -1.844) 2.536 4.650 ( -1.621 -3.455 8.322) 9.155 5.062 ( -1.338 -1.805 -10.304) 10.546 6.305 ( -0.915 3.813 9.151) 9.956 6.658 ( -0.635 0.363 -7.660) 7.695 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 4.677 -0.166 11.185) 12.124 1.533 ( 1.291 7.276 4.762) 8.791 1.634 ( -3.160 4.295 2.362) 5.832 1.811 ( 1.201 2.263 -3.074) 4.002 2.057 ( 0.087 0.762 -5.635) 5.687 2.173 ( -0.010 -1.989 -5.368) 5.724 2.194 ( -2.784 -0.905 0.569) 2.982 2.246 ( 0.969 -0.365 -1.249) 1.622 2.344 ( -7.652 5.786 6.751) 11.731 2.461 ( -4.864 -4.598 2.660) 7.202 2.677 ( -0.578 0.526 -7.267) 7.308 2.710 ( 1.835 0.768 -8.202) 8.440 2.930 ( 6.300 -2.590 -2.349) 7.205 2.982 ( 9.251 -1.325 -3.547) 9.996 3.305 ( 2.875 -1.317 2.678) 4.144 3.358 ( 1.575 2.373 -0.685) 2.930 3.820 ( 0.263 -0.708 5.598) 5.648 3.946 ( -1.758 -2.208 0.472) 2.861 4.310 ( -4.079 1.289 3.473) 5.510 4.446 ( -2.234 1.769 -2.145) 3.567 4.688 ( -0.282 -2.924 7.516) 8.070 5.082 ( -0.281 -1.888 -10.510) 10.681 6.247 ( -0.330 2.232 9.879) 10.133 6.648 ( -0.064 0.164 -9.027) 9.029 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.374 8.814 8.351) 12.148 1.448 ( -4.492 5.686 8.602) 11.247 1.542 ( -0.130 -3.655 2.904) 4.670 1.766 ( -1.981 3.142 -5.411) 6.563 2.054 ( 0.073 0.418 -4.970) 4.988 2.115 ( -4.707 4.020 5.463) 8.256 2.176 ( -0.030 0.650 -10.668) 10.687 2.262 ( -3.126 -4.370 1.426) 5.559 2.289 ( -0.193 -3.163 0.617) 3.229 2.478 ( -2.796 -1.183 1.116) 3.234 2.569 ( -3.158 2.242 -7.067) 8.059 2.775 ( 3.509 -0.343 -6.675) 7.549 3.037 ( 6.196 -1.019 -0.399) 6.292 3.142 ( 8.242 -2.341 -4.583) 9.717 3.358 ( 4.852 3.094 3.146) 6.559 3.398 ( 8.076 -1.664 1.391) 8.362 3.809 ( -1.356 0.661 6.471) 6.644 3.946 ( -1.981 -1.360 0.490) 2.452 4.228 ( -7.262 -0.081 3.005) 7.859 4.367 ( -5.144 2.047 -2.664) 6.144 4.734 ( 1.149 -1.747 7.210) 7.507 5.110 ( 0.655 -1.076 -10.290) 10.367 6.231 ( 0.020 -0.554 10.200) 10.215 6.653 ( 0.387 -0.530 -9.684) 9.707 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -6.497 8.644 11.258) 15.610 1.264 ( -0.761 4.217 14.087) 14.725 1.656 ( 0.477 -5.903 0.358) 5.933 1.667 ( -2.520 3.655 -7.657) 8.850 1.994 ( -2.463 2.782 4.343) 5.716 2.059 ( -0.323 0.817 -6.111) 6.174 2.194 ( 0.805 -2.121 -9.379) 9.649 2.292 ( -1.605 -2.746 1.370) 3.463 2.317 ( -3.598 -0.197 -2.681) 4.491 2.420 ( 1.743 1.902 -8.718) 9.092 2.587 ( -1.017 -4.785 3.886) 6.247 2.798 ( 2.138 1.772 -4.414) 5.215 3.111 ( 3.487 -0.546 1.741) 3.936 3.246 ( 2.832 -2.428 -3.559) 5.156 3.335 ( 2.828 6.953 6.989) 10.256 3.530 ( 8.312 -0.265 -1.807) 8.510 3.820 ( 1.511 -3.181 5.511) 6.540 3.959 ( 1.424 -1.479 -0.495) 2.112 4.137 ( -7.832 -0.671 2.588) 8.276 4.258 ( -6.596 1.988 -3.186) 7.590 4.757 ( 1.089 0.967 7.313) 7.456 5.125 ( 0.660 0.378 -9.867) 9.897 6.266 ( 0.221 -3.579 10.018) 10.641 6.672 ( 0.418 -1.038 -9.316) 9.383 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 7.924 13.279) 15.464 1.248 ( 0.000 -2.800 19.233) 19.436 1.561 ( -0.000 5.061 -10.724) 11.858 1.759 ( 0.000 -4.138 4.614) 6.197 1.954 ( -0.000 0.167 1.161) 1.173 2.042 ( -0.000 0.916 -6.630) 6.693 2.229 ( -0.000 5.963 -8.527) 10.406 2.251 ( 0.000 -3.779 -8.713) 9.498 2.315 ( 0.000 -1.543 2.235) 2.715 2.456 ( 0.000 -2.884 -4.958) 5.736 2.662 ( 0.000 -4.750 3.437) 5.863 2.778 ( -0.000 2.340 -1.607) 2.838 3.139 ( 0.000 -0.142 3.451) 3.453 3.216 ( -0.000 8.276 8.288) 11.713 3.307 ( 0.000 -2.582 -3.682) 4.497 3.579 ( -0.000 0.548 -6.395) 6.419 3.918 ( 0.000 -4.806 5.461) 7.274 4.021 ( 0.000 -2.046 0.764) 2.184 4.078 ( -0.000 0.133 1.654) 1.659 4.171 ( -0.000 0.783 -3.405) 3.494 4.724 ( -0.000 3.846 8.405) 9.243 5.114 ( -0.000 1.400 -9.741) 9.841 6.342 ( 0.000 -5.220 8.964) 10.373 6.690 ( 0.000 -0.711 -7.851) 7.883 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 10.969 -0.000 6.180) 12.590 1.513 ( 4.350 -0.000 14.584) 15.219 1.745 ( 4.688 -0.000 -4.544) 6.529 1.876 ( 2.944 -0.000 12.322) 12.669 2.076 ( 1.534 -0.000 -7.547) 7.702 2.191 ( -1.229 0.000 -2.745) 3.008 2.203 ( 1.941 -0.000 -4.006) 4.451 2.227 ( -3.045 0.000 -3.682) 4.778 2.375 ( -4.940 0.000 1.985) 5.324 2.527 ( 4.326 -0.000 -2.602) 5.049 2.641 ( 1.405 -0.000 -0.113) 1.410 2.760 ( 8.418 -0.000 -3.503) 9.118 2.842 ( -6.001 0.000 3.289) 6.843 2.846 ( -5.418 0.000 3.037) 6.212 3.296 ( -3.122 0.000 -2.573) 4.046 3.433 ( -0.722 0.000 -5.986) 6.030 3.804 ( 0.438 -0.000 1.174) 1.253 3.830 ( -0.585 0.000 -1.360) 1.480 4.397 ( 0.472 -0.000 3.364) 3.397 4.498 ( 1.163 -0.000 -2.351) 2.623 4.568 ( -1.158 0.000 10.522) 10.586 5.026 ( -1.823 0.000 -10.232) 10.393 6.388 ( -1.679 0.000 7.691) 7.872 6.660 ( -0.748 0.000 -5.332) 5.384 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 5.392 4.853 14.780) 16.464 1.617 ( 7.790 -0.184 4.413) 8.955 1.769 ( 1.450 2.405 -1.234) 3.067 1.897 ( 1.160 1.324 6.233) 6.476 2.092 ( 1.437 0.426 -6.552) 6.721 2.113 ( -6.610 0.333 2.149) 6.958 2.173 ( -1.502 0.183 -1.380) 2.047 2.247 ( -3.557 -3.103 -2.010) 5.130 2.354 ( 0.115 0.495 -2.254) 2.311 2.553 ( -6.372 4.390 6.041) 9.817 2.589 ( 1.394 -2.156 -8.357) 8.743 2.764 ( -2.496 0.782 -1.335) 2.937 2.871 ( 6.476 -0.617 -1.906) 6.779 2.915 ( 8.937 -2.310 -0.963) 9.281 3.281 ( 2.374 0.021 0.343) 2.399 3.423 ( 0.878 0.972 -4.663) 4.843 3.808 ( 0.767 0.352 1.083) 1.373 3.851 ( -0.361 -2.579 -0.898) 2.755 4.368 ( -3.263 1.322 4.065) 5.378 4.484 ( -2.196 0.627 -2.318) 3.254 4.581 ( -0.939 -2.686 8.761) 9.212 5.016 ( -1.499 -1.484 -10.268) 10.482 6.346 ( -1.081 2.628 8.481) 8.944 6.653 ( -0.480 -0.034 -6.165) 6.184 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 4.860 4.261 13.188) 14.687 1.660 ( 2.154 4.586 4.017) 6.466 1.693 ( -0.571 6.501 3.381) 7.350 1.863 ( -0.606 3.212 -0.316) 3.284 2.061 ( -2.515 -1.278 0.551) 2.874 2.099 ( -0.873 -0.875 -3.212) 3.442 2.162 ( -2.284 -2.182 -1.424) 3.465 2.236 ( -2.366 0.106 -4.519) 5.102 2.355 ( -1.388 2.075 1.731) 3.038 2.371 ( -4.399 2.642 6.005) 7.899 2.664 ( 0.091 -1.478 -7.921) 8.058 2.714 ( -1.622 -0.328 -8.517) 8.676 2.955 ( 3.058 -2.902 0.487) 4.244 3.076 ( 9.257 -1.817 -4.496) 10.450 3.359 ( 8.755 -0.416 2.099) 9.013 3.442 ( 6.299 1.673 -1.042) 6.600 3.811 ( -0.542 -0.088 1.707) 1.793 3.874 ( -3.077 -2.549 -0.519) 4.029 4.280 ( -5.591 2.463 5.283) 8.077 4.428 ( -4.254 1.116 -2.195) 4.915 4.626 ( -0.329 -3.900 7.616) 8.563 5.037 ( -0.565 -2.741 -10.514) 10.880 6.287 ( -0.463 3.193 9.383) 9.922 6.649 ( -0.105 0.035 -7.715) 7.716 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 0.994 4.793 9.627) 10.800 1.527 ( -2.016 5.393 7.379) 9.359 1.570 ( 1.458 10.057 4.135) 10.972 1.794 ( -1.803 3.159 -3.833) 5.284 2.067 ( 0.737 0.271 -3.703) 3.785 2.106 ( -2.657 -0.804 2.979) 4.072 2.165 ( -2.327 -1.858 3.105) 4.302 2.201 ( 0.398 1.298 -9.501) 9.598 2.244 ( -2.253 0.631 -0.378) 2.370 2.417 ( 0.555 -4.026 6.079) 7.312 2.592 ( -2.394 4.287 -9.760) 10.926 2.775 ( 1.320 -3.154 -9.897) 10.471 3.040 ( 1.372 -3.964 1.408) 4.425 3.174 ( 2.673 -1.360 -5.669) 6.414 3.500 ( 9.796 1.661 2.991) 10.376 3.519 ( 11.060 0.402 2.431) 11.331 3.774 ( -5.312 0.519 2.201) 5.774 3.871 ( -3.711 -3.571 -1.036) 5.254 4.165 ( -5.160 2.841 6.120) 8.494 4.349 ( -3.667 2.316 -2.185) 4.857 4.693 ( 0.327 -4.143 7.103) 8.230 5.082 ( 0.133 -2.852 -10.507) 10.888 6.241 ( -0.117 1.872 10.023) 10.197 6.650 ( 0.124 -0.221 -9.164) 9.167 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -0.000 9.613 10.779) 14.443 1.383 ( -0.000 10.260 8.757) 13.489 1.572 ( 0.000 -4.118 2.748) 4.951 1.721 ( -0.000 4.289 -6.436) 7.734 2.036 ( -0.000 4.167 7.151) 8.277 2.068 ( -0.000 0.521 -6.536) 6.556 2.184 ( -0.000 0.375 -11.349) 11.356 2.220 ( 0.000 -4.747 1.361) 4.939 2.263 ( 0.000 -2.946 0.397) 2.972 2.497 ( -0.000 5.186 -11.959) 13.035 2.497 ( 0.000 -5.066 6.651) 8.361 2.817 ( 0.000 -0.888 -8.243) 8.291 3.105 ( 0.000 -2.645 1.299) 2.947 3.215 ( 0.000 -2.278 -4.000) 4.603 3.482 ( -0.000 6.525 6.355) 9.108 3.631 ( -0.000 3.301 -1.849) 3.784 3.734 ( 0.000 -6.018 6.473) 8.838 3.916 ( 0.000 -4.337 -1.546) 4.604 4.086 ( -0.000 1.749 4.925) 5.226 4.273 ( -0.000 3.830 -2.945) 4.832 4.751 ( 0.000 -2.404 6.961) 7.365 5.121 ( 0.000 -1.499 -10.142) 10.252 6.231 ( 0.000 -0.796 10.318) 10.348 6.659 ( 0.000 -0.760 -9.831) 9.861 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 4.593 -0.000 12.216) 13.051 1.709 ( 7.157 -0.000 4.278) 8.338 1.809 ( 0.388 -0.000 0.207) 0.440 1.913 ( -0.117 0.000 9.126) 9.127 2.045 ( -5.452 0.000 3.569) 6.517 2.070 ( -6.866 0.000 4.181) 8.039 2.117 ( 1.375 -0.000 -6.139) 6.291 2.217 ( -0.339 0.000 -4.859) 4.871 2.393 ( 2.170 -0.000 -6.281) 6.645 2.501 ( -7.221 0.000 6.811) 9.927 2.582 ( 1.448 -0.000 -9.306) 9.418 2.711 ( -4.034 0.000 -0.186) 4.039 2.912 ( 0.259 -0.000 -0.564) 0.620 3.042 ( 10.789 -0.000 -3.442) 11.325 3.365 ( 10.235 -0.000 0.103) 10.235 3.456 ( 4.230 -0.000 -4.290) 6.025 3.808 ( -2.087 0.000 -0.113) 2.090 3.836 ( 1.262 -0.000 -0.296) 1.296 4.324 ( -5.212 0.000 4.156) 6.666 4.442 ( -4.987 0.000 -3.628) 6.167 4.551 ( -0.304 0.000 9.140) 9.145 4.985 ( -1.201 0.000 -10.073) 10.144 6.356 ( -0.790 0.000 8.373) 8.410 6.647 ( -0.277 0.000 -5.569) 5.576 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 3.178 4.592 12.711) 13.884 1.745 ( -0.517 5.124 4.027) 6.538 1.792 ( 4.278 1.591 3.297) 5.631 1.889 ( -2.124 2.011 5.133) 5.908 1.984 ( -2.760 -1.489 4.115) 5.173 2.060 ( -3.339 -4.211 2.235) 5.820 2.121 ( 0.624 1.260 -6.046) 6.207 2.217 ( 0.015 -0.695 -4.355) 4.410 2.385 ( -2.828 4.033 5.481) 7.369 2.392 ( -0.216 2.768 -3.048) 4.123 2.633 ( 1.251 -3.527 -9.488) 10.199 2.677 ( -2.501 -0.334 -4.175) 4.878 2.918 ( -0.867 -2.429 2.269) 3.435 3.143 ( 4.172 -0.566 -6.778) 7.979 3.489 ( 9.708 0.576 1.116) 9.789 3.555 ( 9.679 -0.665 -0.960) 9.749 3.773 ( -5.367 -1.290 -0.113) 5.521 3.832 ( -0.914 1.659 -1.399) 2.354 4.248 ( -4.278 1.555 5.212) 6.920 4.380 ( -4.213 -0.151 -3.165) 5.272 4.569 ( -0.127 -2.481 8.209) 8.577 4.990 ( -0.495 -1.976 -10.211) 10.412 6.329 ( -0.326 2.328 8.851) 9.157 6.646 ( -0.086 -0.152 -6.278) 6.281 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.000 4.488 11.572) 12.412 1.629 ( -0.000 7.666 7.237) 10.543 1.753 ( -0.000 9.335 5.247) 10.709 1.820 ( -0.000 1.841 -2.498) 3.103 2.021 ( 0.000 -4.523 4.071) 6.085 2.099 ( -0.000 1.574 -6.308) 6.501 2.107 ( 0.000 -3.763 1.878) 4.206 2.228 ( -0.000 0.300 -8.310) 8.315 2.275 ( -0.000 5.238 6.574) 8.406 2.379 ( 0.000 -0.694 1.602) 1.746 2.635 ( -0.000 2.648 -7.479) 7.934 2.717 ( 0.000 -4.670 -10.646) 11.626 2.973 ( 0.000 -4.599 3.041) 5.514 3.175 ( 0.000 -0.650 -7.126) 7.156 3.583 ( 0.000 -2.623 4.106) 4.872 3.628 ( -0.000 3.157 3.062) 4.398 3.760 ( 0.000 -4.978 -3.155) 5.894 3.762 ( -0.000 4.307 -2.737) 5.103 4.183 ( -0.000 2.897 7.149) 7.714 4.349 ( -0.000 0.773 -2.070) 2.209 4.624 ( 0.000 -4.240 7.298) 8.441 5.031 ( 0.000 -3.242 -10.529) 11.016 6.282 ( -0.000 3.016 9.509) 9.976 6.648 ( 0.000 -0.127 -7.781) 7.782 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -0.000 0.000 11.991) 11.991 1.791 ( 0.000 -0.000 3.664) 3.664 1.834 ( 0.000 -0.000 -0.665) 0.665 1.880 ( 0.000 -0.000 13.040) 13.040 1.972 ( 0.000 -0.000 4.120) 4.120 1.981 ( 0.000 -0.000 2.519) 2.519 2.138 ( 0.000 -0.000 -5.667) 5.667 2.211 ( 0.000 -0.000 -5.444) 5.444 2.401 ( 0.000 -0.000 7.580) 7.580 2.422 ( 0.000 -0.000 -6.618) 6.618 2.603 ( 0.000 -0.000 -9.653) 9.653 2.657 ( 0.000 -0.000 -1.785) 1.785 2.888 ( 0.000 -0.000 2.378) 2.378 3.164 ( 0.000 -0.000 -7.975) 7.975 3.564 ( -0.000 0.000 0.702) 0.702 3.651 ( 0.000 -0.000 -3.204) 3.204 3.684 ( -0.000 0.000 3.071) 3.071 3.848 ( 0.000 -0.000 -2.101) 2.101 4.233 ( -0.000 0.000 4.365) 4.365 4.343 ( 0.000 -0.000 -4.085) 4.085 4.548 ( 0.000 -0.000 8.765) 8.765 4.970 ( 0.000 -0.000 -9.962) 9.962 6.347 ( 0.000 -0.000 8.609) 8.609 6.644 ( 0.000 -0.000 -5.639) 5.639 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 0.000 -13.422) 13.422 1.201 ( 0.000 0.000 13.422) 13.422 1.744 ( 0.000 0.000 -14.064) 14.064 1.744 ( 0.000 0.000 14.064) 14.064 1.966 ( 0.000 0.000 -1.215) 1.215 1.966 ( 0.000 0.000 1.215) 1.215 2.120 ( 0.000 0.000 -12.481) 12.481 2.120 ( 0.000 0.000 12.481) 12.481 2.419 ( 0.000 0.000 -4.233) 4.233 2.419 ( 0.000 0.000 4.233) 4.233 2.739 ( 0.000 0.000 -0.265) 0.265 2.739 ( 0.000 0.000 0.265) 0.265 3.250 ( 0.000 0.000 -5.250) 5.250 3.250 ( 0.000 0.000 5.250) 5.250 3.296 ( 0.000 0.000 -13.067) 13.067 3.296 ( 0.000 0.000 13.067) 13.067 4.061 ( 0.000 0.000 -0.888) 0.888 4.061 ( 0.000 0.000 0.888) 0.888 4.128 ( 0.000 0.000 -3.185) 3.185 4.128 ( 0.000 0.000 3.185) 3.185 4.862 ( 0.000 0.000 -11.117) 11.117 4.862 ( 0.000 0.000 11.117) 11.117 6.583 ( 0.000 0.000 -5.722) 5.722 6.583 ( 0.000 0.000 5.722) 5.722 ======================= Grid point 270 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 6.690 -3.593 -12.329) 14.480 1.277 ( 6.690 -3.593 12.329) 14.480 1.710 ( 0.867 4.549 -14.928) 15.630 1.710 ( 0.867 4.549 14.928) 15.630 2.000 ( 2.105 -2.487 -4.168) 5.291 2.000 ( 2.105 -2.487 4.168) 5.291 2.110 ( 0.168 1.456 -10.303) 10.406 2.110 ( 0.168 1.456 10.303) 10.406 2.417 ( 1.286 1.411 -3.725) 4.186 2.417 ( 1.286 1.411 3.725) 4.186 2.721 ( -2.560 -0.079 -0.440) 2.599 2.721 ( -2.560 -0.079 0.440) 2.599 3.216 ( -4.478 0.351 -3.309) 5.579 3.216 ( -4.478 0.351 3.309) 5.579 3.326 ( -0.173 -2.887 -9.258) 9.699 3.326 ( -0.173 -2.887 9.258) 9.699 3.957 ( -8.074 0.984 -1.295) 8.236 3.957 ( -8.074 0.984 1.295) 8.236 4.221 ( 9.834 1.173 -2.377) 10.186 4.221 ( 9.834 1.173 2.377) 10.186 4.873 ( -0.829 -1.857 -10.589) 10.782 4.873 ( -0.829 -1.857 10.589) 10.782 6.561 ( -0.636 2.047 -6.637) 6.975 6.561 ( -0.636 2.047 6.637) 6.975 ======================= Grid point 272 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 8.371 -4.803 -9.881) 13.811 1.449 ( 8.371 -4.803 9.880) 13.811 1.637 ( 1.534 5.894 -14.388) 15.624 1.637 ( 1.534 5.894 14.388) 15.624 2.053 ( 0.229 1.492 -6.569) 6.740 2.053 ( 0.229 1.492 6.569) 6.740 2.120 ( 3.748 -3.510 -7.223) 8.862 2.120 ( 3.748 -3.510 7.223) 8.862 2.405 ( 2.333 2.810 -1.963) 4.146 2.405 ( 2.333 2.810 1.963) 4.146 2.687 ( -2.643 0.035 -1.732) 3.160 2.687 ( -2.643 0.035 1.732) 3.160 3.119 ( -9.033 1.270 -3.928) 9.931 3.119 ( -9.033 1.270 3.928) 9.931 3.359 ( -2.282 -2.333 -5.653) 6.528 3.359 ( -2.282 -2.333 5.653) 6.528 3.883 ( -2.699 -1.143 -2.391) 3.782 3.883 ( -2.699 -1.143 2.391) 3.782 4.312 ( 7.950 1.599 -2.409) 8.459 4.312 ( 7.950 1.599 2.409) 8.459 4.890 ( -1.584 -1.948 -9.721) 10.040 4.890 ( -1.584 -1.948 9.721) 10.040 6.510 ( -0.813 2.836 -8.353) 8.859 6.510 ( -0.813 2.836 8.353) 8.859 ======================= Grid point 274 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 1.120 3.099 -8.623) 9.231 1.564 ( 1.120 3.099 8.623) 9.231 1.615 ( 5.455 -2.324 -7.613) 9.650 1.615 ( 5.455 -2.324 7.613) 9.650 2.017 ( -0.200 1.740 -4.180) 4.532 2.017 ( -0.200 1.740 4.180) 4.532 2.244 ( 2.460 -4.029 -6.438) 7.983 2.244 ( 2.460 -4.029 6.438) 7.983 2.410 ( 6.152 1.257 -2.165) 6.642 2.410 ( 6.152 1.257 2.165) 6.642 2.649 ( -2.249 1.603 -2.253) 3.564 2.649 ( -2.249 1.603 2.253) 3.564 2.966 ( -10.482 1.192 -3.009) 10.970 2.966 ( -10.482 1.192 3.009) 10.970 3.342 ( -2.245 0.108 -1.849) 2.911 3.342 ( -2.245 0.108 1.849) 2.911 3.916 ( 0.762 -3.020 -3.956) 5.036 3.916 ( 0.762 -3.020 3.956) 5.036 4.367 ( 4.463 1.283 -2.679) 5.361 4.367 ( 4.463 1.283 2.679) 5.361 4.893 ( -1.479 -0.900 -9.372) 9.531 4.893 ( -1.479 -0.900 9.372) 9.531 6.461 ( -0.505 1.948 -9.635) 9.843 6.461 ( -0.505 1.948 9.635) 9.843 ======================= Grid point 276 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 0.000 -0.000 -1.684) 1.684 1.540 ( 0.000 -0.000 1.684) 1.684 1.675 ( 0.000 0.000 -5.051) 5.051 1.675 ( 0.000 -0.000 5.051) 5.051 2.002 ( 0.000 -0.000 -3.178) 3.178 2.002 ( 0.000 0.000 3.178) 3.178 2.278 ( 0.000 0.000 -0.434) 0.434 2.278 ( 0.000 -0.000 0.434) 0.434 2.509 ( 0.000 -0.000 -8.170) 8.170 2.509 ( 0.000 -0.000 8.170) 8.170 2.574 ( -0.000 0.000 -2.113) 2.113 2.574 ( 0.000 0.000 2.113) 2.113 2.878 ( -0.000 -0.000 -0.069) 0.069 2.878 ( 0.000 0.000 0.069) 0.069 3.324 ( 0.000 0.000 -0.477) 0.477 3.324 ( 0.000 0.000 0.477) 0.477 3.952 ( -0.000 -0.000 -3.724) 3.724 3.952 ( 0.000 -0.000 3.724) 3.724 4.384 ( 0.000 -0.000 -2.829) 2.829 4.384 ( 0.000 -0.000 2.829) 2.829 4.889 ( 0.000 -0.000 -9.375) 9.375 4.889 ( 0.000 0.000 9.375) 9.375 6.441 ( 0.000 -0.000 -10.071) 10.071 6.441 ( 0.000 0.000 10.071) 10.071 ======================= Grid point 288 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 10.365 -0.000 -10.340) 14.640 1.362 ( 10.365 -0.000 10.340) 14.640 1.768 ( 1.997 -0.000 -13.623) 13.768 1.768 ( 1.997 -0.000 13.623) 13.768 2.021 ( 4.343 -0.000 -1.072) 4.473 2.021 ( 4.343 -0.000 1.072) 4.473 2.125 ( 0.309 -0.000 -11.076) 11.080 2.125 ( 0.309 -0.000 11.076) 11.080 2.455 ( 2.728 -0.000 -3.214) 4.216 2.455 ( 2.728 -0.000 3.214) 4.216 2.670 ( -4.531 0.000 -0.229) 4.537 2.670 ( -4.531 0.000 0.229) 4.537 3.129 ( -8.604 0.000 -2.146) 8.867 3.129 ( -8.604 0.000 2.146) 8.867 3.315 ( 0.504 -0.000 -4.011) 4.043 3.315 ( 0.504 -0.000 4.011) 4.043 3.875 ( -5.494 0.000 -0.490) 5.516 3.875 ( -5.494 0.000 0.490) 5.516 4.344 ( 7.764 -0.000 -2.254) 8.085 4.344 ( 7.764 -0.000 2.254) 8.085 4.843 ( -1.369 0.000 -11.224) 11.307 4.843 ( -1.369 0.000 11.224) 11.307 6.566 ( -1.151 0.000 -5.995) 6.105 6.566 ( -1.151 0.000 5.995) 6.105 ======================= Grid point 290 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 8.965 -1.998 -7.543) 11.886 1.507 ( 8.965 -1.998 7.543) 11.886 1.759 ( 3.074 4.705 -13.553) 14.672 1.759 ( 3.074 4.705 13.553) 14.672 2.091 ( 3.033 0.801 -4.099) 5.162 2.091 ( 3.033 0.801 4.099) 5.162 2.123 ( 2.064 -1.051 -6.486) 6.887 2.123 ( 2.064 -1.051 6.486) 6.887 2.472 ( 1.514 1.340 -0.778) 2.166 2.472 ( 1.514 1.340 0.778) 2.166 2.639 ( -1.066 -1.168 -2.408) 2.881 2.639 ( -1.066 -1.168 2.408) 2.881 3.005 ( -10.544 0.614 -2.342) 10.818 3.005 ( -10.544 0.614 2.342) 10.818 3.323 ( -0.421 -0.869 -4.297) 4.404 3.323 ( -0.421 -0.869 4.297) 4.404 3.835 ( -1.721 -1.043 -0.936) 2.219 3.835 ( -1.721 -1.043 0.936) 2.219 4.414 ( 4.554 0.944 -2.278) 5.179 4.414 ( 4.554 0.944 2.278) 5.179 4.837 ( -1.798 -1.625 -10.829) 11.097 4.837 ( -1.798 -1.625 10.829) 11.097 6.536 ( -1.165 1.778 -6.955) 7.273 6.536 ( -1.165 1.778 6.955) 7.273 ======================= Grid point 292 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 4.139 0.001 -4.044) 5.786 1.618 ( 4.139 0.001 4.044) 5.786 1.715 ( 4.330 5.354 -10.567) 12.613 1.715 ( 4.330 5.354 10.567) 12.613 2.053 ( -0.263 2.964 -5.216) 6.005 2.053 ( -0.263 2.964 5.216) 6.005 2.209 ( 1.271 -3.195 -2.978) 4.549 2.209 ( 1.271 -3.195 2.978) 4.549 2.476 ( 1.375 -0.946 -2.436) 2.953 2.476 ( 1.375 -0.946 2.436) 2.953 2.647 ( -0.273 2.129 -3.878) 4.432 2.647 ( -0.273 2.129 3.878) 4.433 2.875 ( -4.986 0.381 -3.170) 5.921 2.875 ( -4.986 0.381 3.170) 5.921 3.329 ( -0.080 -0.349 -3.109) 3.130 3.329 ( -0.080 -0.349 3.109) 3.130 3.865 ( 0.165 -3.350 -2.796) 4.367 3.865 ( 0.165 -3.350 2.796) 4.367 4.428 ( 0.957 1.609 -2.741) 3.319 4.428 ( 0.957 1.609 2.741) 3.319 4.846 ( -1.672 -2.156 -10.176) 10.535 4.846 ( -1.672 -2.156 10.176) 10.535 6.489 ( -0.728 2.308 -8.480) 8.818 6.489 ( -0.728 2.308 8.480) 8.818 ======================= Grid point 294 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 1.378 4.927 -2.492) 5.691 1.594 ( 1.378 4.927 2.492) 5.691 1.706 ( 1.344 2.702 -6.238) 6.929 1.706 ( 1.344 2.702 6.238) 6.929 2.013 ( -0.154 1.495 -3.756) 4.046 2.013 ( -0.154 1.495 3.756) 4.046 2.240 ( -2.201 -2.606 -1.396) 3.685 2.240 ( -2.201 -2.606 1.396) 3.685 2.508 ( -6.549 4.502 -6.334) 10.163 2.508 ( -6.549 4.502 6.334) 10.163 2.552 ( 1.117 -2.576 -3.756) 4.690 2.552 ( 1.117 -2.576 3.756) 4.690 2.924 ( 8.066 -1.653 -1.491) 8.368 2.924 ( 8.066 -1.653 1.491) 8.368 3.343 ( 2.796 0.267 -1.096) 3.015 3.343 ( 2.796 0.267 1.096) 3.015 3.916 ( -1.237 -2.995 -3.256) 4.594 3.916 ( -1.237 -2.995 3.256) 4.594 4.386 ( -2.737 2.126 -3.443) 4.885 4.386 ( -2.737 2.126 3.443) 4.885 4.868 ( -0.406 -2.246 -9.692) 9.957 4.868 ( -0.406 -2.246 9.692) 9.957 6.452 ( -0.189 1.379 -9.695) 9.795 6.452 ( -0.189 1.379 9.695) 9.795 ======================= Grid point 296 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 0.248 2.129 -4.771) 5.230 1.543 ( 0.248 2.129 4.771) 5.230 1.627 ( -3.291 5.250 -7.946) 10.076 1.627 ( -3.291 5.250 7.946) 10.076 2.003 ( 0.257 -0.301 -3.242) 3.266 2.003 ( 0.257 -0.301 3.242) 3.266 2.257 ( -1.850 -0.983 -4.332) 4.812 2.257 ( -1.850 -0.983 4.332) 4.812 2.334 ( -5.710 3.482 -6.454) 9.294 2.334 ( -5.710 3.482 6.454) 9.294 2.630 ( 1.318 -3.384 -6.549) 7.488 2.630 ( 1.318 -3.384 6.549) 7.488 3.063 ( 7.732 -2.103 -2.715) 8.460 3.063 ( 7.732 -2.103 2.715) 8.460 3.402 ( 7.317 0.537 -0.930) 7.395 3.402 ( 7.317 0.537 0.930) 7.395 3.919 ( -2.554 -0.692 -3.368) 4.283 3.919 ( -2.554 -0.692 3.368) 4.283 4.299 ( -5.911 1.704 -3.621) 7.138 4.299 ( -5.911 1.704 3.621) 7.138 4.904 ( 0.872 -1.546 -9.183) 9.353 4.904 ( 0.872 -1.546 9.183) 9.353 6.445 ( 0.196 -0.531 -10.216) 10.232 6.445 ( 0.196 -0.531 10.216) 10.232 ======================= Grid point 298 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -4.120 6.844 -9.905) 12.725 1.463 ( -4.120 6.844 9.905) 12.725 1.557 ( -0.299 -2.263 -11.042) 11.276 1.557 ( -0.299 -2.263 11.042) 11.276 2.029 ( 0.696 -1.976 -4.954) 5.379 2.029 ( 0.696 -1.976 4.954) 5.379 2.151 ( -2.983 5.678 -9.337) 11.328 2.151 ( -2.983 5.678 9.337) 11.328 2.332 ( -0.963 -3.575 -1.868) 4.147 2.332 ( -0.963 -3.575 1.868) 4.147 2.690 ( 0.974 -2.297 -5.361) 5.913 2.690 ( 0.974 -2.297 5.361) 5.913 3.168 ( 3.427 -2.259 -3.475) 5.378 3.168 ( 3.427 -2.259 3.475) 5.378 3.466 ( 5.838 3.826 -4.697) 8.413 3.466 ( 5.838 3.826 4.697) 8.413 3.917 ( 1.644 -1.615 -3.476) 4.171 3.917 ( 1.644 -1.615 3.476) 4.171 4.193 ( -7.543 0.690 -2.920) 8.118 4.193 ( -7.543 0.690 2.920) 8.118 4.927 ( 0.867 0.323 -8.942) 8.989 4.927 ( 0.867 0.323 8.942) 8.989 6.473 ( 0.308 -2.430 -9.762) 10.065 6.473 ( 0.308 -2.430 9.762) 10.065 ======================= Grid point 300 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -0.000 6.597 -12.352) 14.003 1.319 ( -0.000 6.597 12.352) 14.003 1.620 ( 0.000 -5.322 -15.231) 16.134 1.620 ( 0.000 -5.322 15.231) 16.134 2.046 ( -0.000 4.638 -7.360) 8.699 2.046 ( -0.000 4.638 7.360) 8.699 2.075 ( 0.000 -2.575 -7.516) 7.945 2.075 ( 0.000 -2.575 7.516) 7.945 2.377 ( 0.000 -2.603 -3.243) 4.158 2.377 ( 0.000 -2.603 3.243) 4.158 2.726 ( 0.000 -1.302 -2.910) 3.188 2.726 ( 0.000 -1.302 2.910) 3.188 3.222 ( 0.000 -1.717 -4.241) 4.575 3.222 ( 0.000 -1.717 4.241) 4.575 3.412 ( -0.000 6.045 -9.386) 11.164 3.412 ( -0.000 6.045 9.386) 11.164 4.003 ( 0.000 -3.524 -2.551) 4.350 4.003 ( 0.000 -3.524 2.551) 4.350 4.114 ( -0.000 0.191 -2.090) 2.099 4.114 ( -0.000 0.191 2.090) 2.099 4.912 ( -0.000 1.996 -9.477) 9.685 4.912 ( -0.000 1.996 9.477) 9.685 6.522 ( 0.000 -3.095 -8.335) 8.892 6.522 ( 0.000 -3.095 8.335) 8.892 ======================= Grid point 306 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 7.470 -0.000 -4.578) 8.762 1.597 ( 7.470 -0.000 4.578) 8.762 1.839 ( 3.257 -0.000 -11.331) 11.790 1.839 ( 3.257 -0.000 11.331) 11.790 2.126 ( -0.492 0.000 -7.543) 7.559 2.126 ( -0.492 0.000 7.543) 7.559 2.147 ( 3.767 -0.000 -0.210) 3.773 2.147 ( 3.767 -0.000 0.210) 3.773 2.445 ( -4.759 0.000 -3.963) 6.193 2.445 ( -4.759 0.000 3.963) 6.193 2.687 ( 7.665 -0.000 -3.291) 8.342 2.687 ( 7.665 -0.000 3.291) 8.342 2.887 ( -8.300 0.000 -0.017) 8.300 2.887 ( -8.300 0.000 0.017) 8.300 3.309 ( -0.395 0.000 -4.219) 4.237 3.309 ( -0.395 0.000 4.219) 4.237 3.814 ( -0.207 0.000 -0.256) 0.329 3.814 ( -0.207 0.000 0.256) 0.329 4.453 ( 0.626 -0.000 -2.198) 2.285 4.453 ( 0.626 -0.000 2.198) 2.285 4.802 ( -1.726 0.000 -11.231) 11.363 4.802 ( -1.726 0.000 11.231) 11.363 6.536 ( -1.103 0.000 -6.548) 6.640 6.536 ( -1.103 0.000 6.548) 6.640 ======================= Grid point 308 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 5.301 0.257 -2.064) 5.694 1.680 ( 5.301 0.257 2.064) 5.694 1.844 ( 3.010 4.083 -10.099) 11.301 1.844 ( 3.010 4.083 10.099) 11.301 2.094 ( -1.012 2.430 -4.566) 5.270 2.094 ( -1.012 2.430 4.566) 5.270 2.173 ( -1.510 -0.988 -1.448) 2.314 2.173 ( -1.510 -0.988 1.448) 2.314 2.424 ( -1.578 -2.938 -6.462) 7.272 2.424 ( -1.578 -2.938 6.462) 7.272 2.687 ( -4.852 3.790 -5.671) 8.371 2.687 ( -4.852 3.790 5.671) 8.371 2.879 ( 6.781 -0.890 -1.946) 7.110 2.879 ( 6.781 -0.890 1.946) 7.110 3.328 ( 2.533 -1.093 -3.928) 4.800 3.328 ( 2.533 -1.093 3.928) 4.800 3.827 ( 0.081 -1.447 -1.029) 1.778 3.827 ( 0.081 -1.447 1.029) 1.778 4.435 ( -2.713 0.534 -2.513) 3.737 4.435 ( -2.713 0.534 2.513) 3.737 4.794 ( -1.424 -1.546 -10.844) 11.046 4.794 ( -1.424 -1.546 10.844) 11.046 6.511 ( -0.701 1.474 -7.364) 7.543 6.511 ( -0.701 1.474 7.364) 7.543 ======================= Grid point 310 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 2.829 4.132 -2.098) 5.429 1.700 ( 2.829 4.132 2.098) 5.429 1.791 ( 1.110 5.632 -7.972) 9.824 1.791 ( 1.110 5.632 7.972) 9.823 2.045 ( -0.155 2.464 -4.594) 5.216 2.045 ( -0.155 2.464 4.594) 5.216 2.156 ( -3.923 -2.458 -2.867) 5.445 2.156 ( -3.923 -2.458 2.867) 5.445 2.477 ( -0.342 -2.459 -6.458) 6.918 2.477 ( -0.342 -2.458 6.458) 6.918 2.544 ( -4.354 3.692 -6.958) 9.000 2.544 ( -4.354 3.692 6.958) 9.000 2.991 ( 6.136 -1.948 -3.058) 7.127 2.991 ( 6.136 -1.948 3.059) 7.127 3.409 ( 8.222 -0.442 -2.176) 8.516 3.409 ( 8.222 -0.442 2.176) 8.516 3.846 ( -2.623 -2.267 -1.730) 3.874 3.846 ( -2.623 -2.267 1.730) 3.874 4.373 ( -4.398 1.496 -3.388) 5.750 4.373 ( -4.398 1.496 3.388) 5.750 4.817 ( -0.605 -2.901 -10.313) 10.730 4.817 ( -0.605 -2.901 10.313) 10.730 6.477 ( -0.255 1.896 -8.725) 8.932 6.477 ( -0.255 1.896 8.725) 8.932 ======================= Grid point 312 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 1.771 6.725 -0.976) 7.022 1.633 ( 1.771 6.725 0.976) 7.022 1.688 ( -2.078 6.253 -6.691) 9.391 1.688 ( -2.078 6.253 6.691) 9.391 2.014 ( 0.240 1.273 -3.579) 3.806 2.014 ( 0.240 1.273 3.579) 3.807 2.177 ( -1.789 -4.341 -2.150) 5.164 2.177 ( -1.789 -4.341 2.150) 5.164 2.373 ( -2.679 6.291 -9.754) 11.912 2.373 ( -2.679 6.291 9.754) 11.912 2.579 ( 0.565 -4.348 -8.511) 9.574 2.579 ( 0.565 -4.348 8.511) 9.574 3.084 ( 2.491 -2.829 -3.033) 4.838 3.084 ( 2.491 -2.829 3.033) 4.838 3.536 ( 11.192 0.951 -0.529) 11.245 3.536 ( 11.192 0.951 0.529) 11.245 3.828 ( -6.233 -3.153 -2.722) 7.497 3.828 ( -6.233 -3.153 2.722) 7.497 4.282 ( -3.684 3.262 -4.497) 6.666 4.282 ( -3.684 3.262 4.497) 6.666 4.868 ( 0.178 -3.464 -9.649) 10.254 4.868 ( 0.178 -3.464 9.649) 10.254 6.450 ( 0.004 1.033 -9.910) 9.964 6.450 ( 0.004 1.033 9.910) 9.964 ======================= Grid point 314 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.000 7.334 -9.158) 11.733 1.557 ( -0.000 7.334 9.158) 11.733 1.561 ( -0.000 3.227 -5.831) 6.665 1.561 ( -0.000 3.227 5.831) 6.665 2.011 ( 0.000 -0.625 -3.362) 3.419 2.011 ( 0.000 -0.625 3.362) 3.419 2.211 ( -0.000 1.735 -6.149) 6.390 2.211 ( -0.000 1.735 6.149) 6.390 2.281 ( -0.000 0.291 -4.377) 4.387 2.281 ( -0.000 0.291 4.377) 4.387 2.647 ( 0.000 -3.572 -7.758) 8.540 2.647 ( 0.000 -3.572 7.758) 8.540 3.146 ( 0.000 -2.867 -2.638) 3.896 3.146 ( 0.000 -2.867 2.638) 3.896 3.581 ( -0.000 3.895 -3.252) 5.074 3.581 ( -0.000 3.895 3.252) 5.074 3.851 ( 0.000 -5.557 -4.543) 7.178 3.851 ( 0.000 -5.557 4.543) 7.178 4.191 ( -0.000 4.209 -4.765) 6.357 4.191 ( -0.000 4.209 4.765) 6.357 4.917 ( 0.000 -2.119 -9.017) 9.263 4.917 ( 0.000 -2.119 9.017) 9.263 6.448 ( 0.000 -0.761 -10.362) 10.390 6.448 ( 0.000 -0.761 10.362) 10.390 ======================= Grid point 324 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 4.911 -0.000 -0.581) 4.945 1.750 ( 4.911 -0.000 0.581) 4.945 1.909 ( 1.881 -0.000 -8.856) 9.054 1.909 ( 1.881 -0.000 8.856) 9.054 2.080 ( -3.498 0.000 -0.952) 3.625 2.080 ( -3.498 0.000 0.952) 3.625 2.150 ( -1.717 0.000 -2.571) 3.091 2.150 ( -1.717 0.000 2.571) 3.091 2.391 ( 0.730 -0.000 -6.800) 6.839 2.391 ( 0.730 -0.000 6.800) 6.839 2.641 ( -6.056 0.000 -5.822) 8.401 2.641 ( -6.056 0.000 5.822) 8.401 2.959 ( 5.026 -0.000 -4.078) 6.472 2.959 ( 5.026 -0.000 4.078) 6.472 3.387 ( 8.589 -0.000 -2.138) 8.851 3.387 ( 8.589 -0.000 2.138) 8.851 3.816 ( -0.623 0.000 -0.985) 1.166 3.816 ( -0.623 0.000 0.985) 1.166 4.385 ( -5.188 0.000 -2.294) 5.672 4.385 ( -5.188 0.000 2.294) 5.672 4.767 ( -0.904 0.000 -10.787) 10.825 4.767 ( -0.904 0.000 10.787) 10.825 6.516 ( -0.461 0.000 -6.984) 7.000 6.516 ( -0.461 0.000 6.984) 7.000 ======================= Grid point 326 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 2.755 2.074 -1.533) 3.774 1.786 ( 2.755 2.074 1.533) 3.774 1.888 ( 0.417 4.382 -8.190) 9.298 1.888 ( 0.417 4.382 8.190) 9.298 2.052 ( -1.809 -1.608 -1.889) 3.070 2.052 ( -1.809 -1.608 1.889) 3.070 2.108 ( -1.428 2.436 -4.958) 5.706 2.108 ( -1.428 2.437 4.958) 5.706 2.434 ( 1.088 -3.247 -7.672) 8.402 2.434 ( 1.088 -3.247 7.672) 8.402 2.551 ( -3.572 3.304 -7.385) 8.843 2.551 ( -3.572 3.304 7.385) 8.843 3.007 ( 1.423 -1.554 -5.808) 6.178 3.007 ( 1.423 -1.554 5.808) 6.178 3.525 ( 10.823 -1.159 -1.871) 11.044 3.525 ( 10.823 -1.159 1.871) 11.044 3.789 ( -3.964 0.524 -1.844) 4.403 3.789 ( -3.964 0.524 1.844) 4.403 4.325 ( -4.047 -0.312 -2.579) 4.810 4.325 ( -4.047 -0.312 2.579) 4.810 4.772 ( -0.384 -1.675 -10.557) 10.696 4.772 ( -0.384 -1.675 10.557) 10.696 6.501 ( -0.175 1.304 -7.638) 7.750 6.501 ( -0.175 1.304 7.638) 7.750 ======================= Grid point 328 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -0.000 4.362 -4.403) 6.198 1.750 ( -0.000 4.362 4.403) 6.198 1.785 ( -0.000 8.030 -5.538) 9.754 1.785 ( -0.000 8.030 5.538) 9.754 2.050 ( -0.000 2.843 -4.979) 5.733 2.050 ( -0.000 2.843 4.979) 5.733 2.094 ( 0.000 -4.121 -2.571) 4.857 2.094 ( 0.000 -4.121 2.571) 4.857 2.453 ( -0.000 5.557 -9.392) 10.913 2.453 ( -0.000 5.557 9.392) 10.913 2.509 ( 0.000 -4.618 -8.889) 10.017 2.509 ( 0.000 -4.618 8.889) 10.017 3.052 ( 0.000 -2.722 -4.680) 5.414 3.052 ( 0.000 -2.722 4.680) 5.414 3.677 ( 0.000 -4.680 -4.539) 6.520 3.677 ( 0.000 -4.680 4.539) 6.520 3.693 ( -0.000 3.471 -3.380) 4.845 3.693 ( -0.000 3.471 3.380) 4.845 4.296 ( -0.000 1.174 -3.565) 3.753 4.296 ( -0.000 1.174 3.565) 3.753 4.811 ( 0.000 -3.336 -10.249) 10.778 4.811 ( 0.000 -3.336 10.249) 10.778 6.474 ( -0.000 1.753 -8.864) 9.035 6.474 ( -0.000 1.753 8.864) 9.035 ======================= Grid point 344 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 0.000 -0.000 -0.496) 0.496 1.824 ( 0.000 -0.000 0.496) 0.496 1.926 ( 0.000 -0.000 -8.395) 8.395 1.926 ( 0.000 -0.000 8.395) 8.395 2.018 ( 0.000 -0.000 -0.040) 0.040 2.018 ( 0.000 -0.000 0.040) 0.040 2.128 ( 0.000 -0.000 -3.822) 3.822 2.128 ( 0.000 -0.000 3.822) 3.822 2.412 ( -0.000 0.000 -6.476) 6.476 2.412 ( 0.000 -0.000 6.476) 6.476 2.556 ( 0.000 -0.000 -6.822) 6.822 2.556 ( 0.000 -0.000 6.822) 6.822 2.999 ( 0.000 -0.000 -7.317) 7.317 2.999 ( 0.000 -0.000 7.317) 7.317 3.594 ( 0.000 -0.000 -2.163) 2.163 3.594 ( 0.000 -0.000 2.163) 2.163 3.767 ( 0.000 -0.000 -4.679) 4.679 3.767 ( 0.000 -0.000 4.679) 4.679 4.290 ( 0.000 -0.000 -1.791) 1.791 4.290 ( 0.000 -0.000 1.791) 1.791 4.756 ( 0.000 -0.000 -10.497) 10.497 4.756 ( 0.000 -0.000 10.497) 10.497 6.511 ( 0.000 -0.000 -7.140) 7.140 6.511 ( 0.000 -0.000 7.140) 7.140 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12288 10.0 299.371 272.228 215.572 0.000 0.000 -0.000 3/12288 20.0 50.423 42.719 44.123 0.000 0.000 -0.000 3/12288 30.0 19.966 17.288 20.597 0.000 0.000 -0.000 3/12288 40.0 11.714 10.213 13.064 0.000 0.000 -0.000 3/12288 50.0 8.290 7.200 9.569 0.000 0.000 -0.000 3/12288 60.0 6.464 5.576 7.591 0.000 0.000 -0.000 3/12288 70.0 5.329 4.566 6.325 0.000 0.000 -0.000 3/12288 80.0 4.550 3.877 5.443 0.000 0.000 -0.000 3/12288 90.0 3.980 3.375 4.791 0.000 0.000 -0.000 3/12288 100.0 3.542 2.993 4.286 0.000 0.000 -0.000 3/12288 110.0 3.194 2.691 3.882 0.000 0.000 -0.000 3/12288 120.0 2.911 2.447 3.551 0.000 0.000 -0.000 3/12288 130.0 2.675 2.244 3.274 0.000 0.000 -0.000 3/12288 140.0 2.475 2.074 3.038 0.000 0.000 -0.000 3/12288 150.0 2.304 1.928 2.834 0.000 0.000 -0.000 3/12288 160.0 2.155 1.801 2.657 0.000 0.000 -0.000 3/12288 170.0 2.025 1.691 2.501 0.000 0.000 -0.000 3/12288 180.0 1.910 1.594 2.362 0.000 0.000 -0.000 3/12288 190.0 1.807 1.507 2.238 0.000 0.000 -0.000 3/12288 200.0 1.715 1.429 2.127 0.000 0.000 -0.000 3/12288 210.0 1.632 1.359 2.026 0.000 0.000 -0.000 3/12288 220.0 1.557 1.296 1.934 0.000 0.000 -0.000 3/12288 230.0 1.488 1.239 1.851 0.000 0.000 -0.000 3/12288 240.0 1.425 1.186 1.774 0.000 0.000 -0.000 3/12288 250.0 1.368 1.138 1.703 0.000 0.000 -0.000 3/12288 260.0 1.315 1.093 1.638 0.000 0.000 -0.000 3/12288 270.0 1.265 1.052 1.578 0.000 0.000 -0.000 3/12288 280.0 1.220 1.014 1.522 0.000 0.000 -0.000 3/12288 290.0 1.178 0.979 1.470 0.000 0.000 -0.000 3/12288 300.0 1.138 0.946 1.421 0.000 0.000 -0.000 3/12288 310.0 1.101 0.915 1.375 0.000 0.000 -0.000 3/12288 320.0 1.067 0.886 1.332 0.000 0.000 -0.000 3/12288 330.0 1.034 0.859 1.292 0.000 0.000 -0.000 3/12288 340.0 1.003 0.833 1.254 0.000 0.000 -0.000 3/12288 350.0 0.975 0.809 1.219 0.000 0.000 -0.000 3/12288 360.0 0.948 0.787 1.185 0.000 0.000 -0.000 3/12288 370.0 0.922 0.765 1.153 0.000 0.000 -0.000 3/12288 380.0 0.897 0.745 1.123 0.000 0.000 -0.000 3/12288 390.0 0.874 0.726 1.094 0.000 0.000 -0.000 3/12288 400.0 0.852 0.708 1.067 0.000 0.000 -0.000 3/12288 410.0 0.832 0.690 1.041 0.000 0.000 -0.000 3/12288 420.0 0.812 0.674 1.017 0.000 0.000 -0.000 3/12288 430.0 0.793 0.658 0.993 0.000 0.000 -0.000 3/12288 440.0 0.775 0.643 0.970 0.000 0.000 -0.000 3/12288 450.0 0.758 0.629 0.949 0.000 0.000 -0.000 3/12288 460.0 0.741 0.615 0.928 0.000 0.000 -0.000 3/12288 470.0 0.725 0.602 0.909 0.000 0.000 -0.000 3/12288 480.0 0.710 0.589 0.890 0.000 0.000 -0.000 3/12288 490.0 0.696 0.577 0.872 0.000 0.000 -0.000 3/12288 500.0 0.682 0.566 0.854 0.000 0.000 -0.000 3/12288 510.0 0.668 0.554 0.838 0.000 0.000 -0.000 3/12288 520.0 0.655 0.544 0.822 0.000 0.000 -0.000 3/12288 530.0 0.643 0.533 0.806 0.000 0.000 -0.000 3/12288 540.0 0.631 0.524 0.791 0.000 0.000 -0.000 3/12288 550.0 0.620 0.514 0.777 0.000 0.000 -0.000 3/12288 560.0 0.609 0.505 0.763 0.000 0.000 -0.000 3/12288 570.0 0.598 0.496 0.750 0.000 0.000 -0.000 3/12288 580.0 0.588 0.487 0.737 0.000 0.000 -0.000 3/12288 590.0 0.578 0.479 0.724 0.000 0.000 -0.000 3/12288 600.0 0.568 0.471 0.712 0.000 0.000 -0.000 3/12288 610.0 0.559 0.463 0.701 0.000 0.000 -0.000 3/12288 620.0 0.550 0.456 0.690 0.000 0.000 -0.000 3/12288 630.0 0.541 0.449 0.679 0.000 0.000 -0.000 3/12288 640.0 0.532 0.442 0.668 0.000 0.000 -0.000 3/12288 650.0 0.524 0.435 0.658 0.000 0.000 -0.000 3/12288 660.0 0.516 0.428 0.648 0.000 0.000 -0.000 3/12288 670.0 0.509 0.422 0.638 0.000 0.000 -0.000 3/12288 680.0 0.501 0.416 0.629 0.000 0.000 -0.000 3/12288 690.0 0.494 0.410 0.620 0.000 0.000 -0.000 3/12288 700.0 0.487 0.404 0.611 0.000 0.000 -0.000 3/12288 710.0 0.480 0.398 0.602 0.000 0.000 -0.000 3/12288 720.0 0.473 0.392 0.594 0.000 0.000 -0.000 3/12288 730.0 0.467 0.387 0.586 0.000 0.000 -0.000 3/12288 740.0 0.460 0.382 0.578 0.000 0.000 -0.000 3/12288 750.0 0.454 0.377 0.570 0.000 0.000 -0.000 3/12288 760.0 0.448 0.372 0.563 0.000 0.000 -0.000 3/12288 770.0 0.443 0.367 0.555 0.000 0.000 -0.000 3/12288 780.0 0.437 0.362 0.548 0.000 0.000 -0.000 3/12288 790.0 0.431 0.358 0.541 0.000 0.000 -0.000 3/12288 800.0 0.426 0.353 0.535 0.000 0.000 -0.000 3/12288 810.0 0.421 0.349 0.528 0.000 0.000 -0.000 3/12288 820.0 0.416 0.345 0.522 0.000 0.000 -0.000 3/12288 830.0 0.411 0.340 0.515 0.000 0.000 -0.000 3/12288 840.0 0.406 0.336 0.509 0.000 0.000 -0.000 3/12288 850.0 0.401 0.332 0.503 0.000 0.000 -0.000 3/12288 860.0 0.396 0.329 0.497 0.000 0.000 -0.000 3/12288 870.0 0.392 0.325 0.492 0.000 0.000 -0.000 3/12288 880.0 0.387 0.321 0.486 0.000 0.000 -0.000 3/12288 890.0 0.383 0.317 0.481 0.000 0.000 -0.000 3/12288 900.0 0.379 0.314 0.475 0.000 0.000 -0.000 3/12288 910.0 0.374 0.310 0.470 0.000 0.000 -0.000 3/12288 920.0 0.370 0.307 0.465 0.000 0.000 -0.000 3/12288 930.0 0.366 0.304 0.460 0.000 0.000 -0.000 3/12288 940.0 0.363 0.301 0.455 0.000 0.000 -0.000 3/12288 950.0 0.359 0.297 0.450 0.000 0.000 -0.000 3/12288 960.0 0.355 0.294 0.446 0.000 0.000 -0.000 3/12288 970.0 0.351 0.291 0.441 0.000 0.000 -0.000 3/12288 980.0 0.348 0.288 0.437 0.000 0.000 -0.000 3/12288 990.0 0.344 0.285 0.432 0.000 0.000 -0.000 3/12288 1000.0 0.341 0.283 0.428 0.000 0.000 -0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:30:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|